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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h01 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/libxc_t81/t81.abi
- output file -> t81.abo
- root for input files -> t81i
- root for output files -> t81o
DATASET 11 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 12 mpssoang = 4 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 2
mpw = 69 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.198 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 12 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 12 mpssoang = 4 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 2
mpw = 69 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.198 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 13 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 12 mpssoang = 4 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 2
mpw = 69 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.201 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 14 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 14.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 12 mpssoang = 4 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 2
mpw = 69 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.201 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 15 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 15.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 12 mpssoang = 4 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 2
mpw = 69 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.198 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 16 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 16.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 12 mpssoang = 4 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 2
mpw = 69 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.198 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 17 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 17.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 12 mpssoang = 4 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 2
mpw = 69 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.198 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 21 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 21 (RF).
intxc = 0 iscf = -3 lmnmax = 4 lnmax = 4
mgfft = 12 mpssoang = 4 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.290 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 22 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 22 (RF).
intxc = 0 iscf = -3 lmnmax = 4 lnmax = 4
mgfft = 12 mpssoang = 4 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.290 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 23 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 23 (RF).
intxc = 0 iscf = -3 lmnmax = 4 lnmax = 4
mgfft = 12 mpssoang = 4 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 2
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.290 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 24 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 24 (RF).
intxc = 0 iscf = -3 lmnmax = 4 lnmax = 4
mgfft = 12 mpssoang = 4 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 2
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.290 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 25 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 25 (RF).
intxc = 0 iscf = -3 lmnmax = 4 lnmax = 4
mgfft = 12 mpssoang = 4 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.290 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 26 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 26 (RF).
intxc = 0 iscf = -3 lmnmax = 4 lnmax = 4
mgfft = 12 mpssoang = 4 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.290 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 27 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 27 (RF).
intxc = 0 iscf = -3 lmnmax = 4 lnmax = 4
mgfft = 12 mpssoang = 4 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.290 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 31 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 31 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 12 mpssoang = 4 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.304 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 32 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 32 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 12 mpssoang = 4 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.304 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 33 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 33 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 12 mpssoang = 4 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 2
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.304 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 34 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 34 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 12 mpssoang = 4 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 2
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.304 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 35 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 35 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 12 mpssoang = 4 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.304 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 36 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 36 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 12 mpssoang = 4 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.304 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 37 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 37 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 12 mpssoang = 4 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.304 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0220000000E+01 1.0220000000E+01 1.0220000000E+01 Bohr
amu 2.80855000E+01
ecut 3.00000000E+00 Hartree
enunit 2
- fftalg 512
getddk11 0
getddk12 0
getddk13 0
getddk14 0
getddk15 0
getddk16 0
getddk17 0
getddk21 0
getddk22 0
getddk23 0
getddk24 0
getddk25 0
getddk26 0
getddk27 0
getddk31 21
getddk32 21
getddk33 23
getddk34 23
getddk35 25
getddk36 25
getddk37 25
getwfk11 0
getwfk12 0
getwfk13 0
getwfk14 0
getwfk15 0
getwfk16 0
getwfk17 0
getwfk21 11
getwfk22 11
getwfk23 13
getwfk24 13
getwfk25 15
getwfk26 15
getwfk27 15
getwfk31 11
getwfk32 11
getwfk33 13
getwfk34 13
getwfk35 15
getwfk36 15
getwfk37 15
iscf11 7
iscf12 7
iscf13 7
iscf14 7
iscf15 7
iscf16 7
iscf17 7
iscf21 -3
iscf22 -3
iscf23 -3
iscf24 -3
iscf25 -3
iscf26 -3
iscf27 -3
iscf31 7
iscf32 7
iscf33 7
iscf34 7
iscf35 7
iscf36 7
iscf37 7
ixc11 2
ixc12 -1009
ixc13 11
ixc14 -101130
ixc15 7
ixc16 -1012
ixc17 -1013
ixc21 2
ixc22 -1009
ixc23 11
ixc24 -101130
ixc25 7
ixc26 -1012
ixc27 -1013
ixc31 2
ixc32 -1009
ixc33 11
ixc34 -101130
ixc35 7
ixc36 -1012
ixc37 -1013
jdtset 11 12 13 14 15 16 17 21 22 23
24 25 26 27 31 32 33 34 35 36
37
kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt13 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt14 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt15 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt16 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt17 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt21 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt22 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt23 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt24 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt25 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt26 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt27 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt31 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt32 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt33 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt34 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt35 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt36 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt37 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kptopt11 1
kptopt12 1
kptopt13 1
kptopt14 1
kptopt15 1
kptopt16 1
kptopt17 1
kptopt21 2
kptopt22 2
kptopt23 2
kptopt24 2
kptopt25 2
kptopt26 2
kptopt27 2
kptopt31 2
kptopt32 2
kptopt33 2
kptopt34 2
kptopt35 2
kptopt36 2
kptopt37 2
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.04400000E+01
P mkmem11 2
P mkmem12 2
P mkmem13 2
P mkmem14 2
P mkmem15 2
P mkmem16 2
P mkmem17 2
P mkmem21 16
P mkmem22 16
P mkmem23 16
P mkmem24 16
P mkmem25 16
P mkmem26 16
P mkmem27 16
P mkmem31 16
P mkmem32 16
P mkmem33 16
P mkmem34 16
P mkmem35 16
P mkmem36 16
P mkmem37 16
P mkqmem11 2
P mkqmem12 2
P mkqmem13 2
P mkqmem14 2
P mkqmem15 2
P mkqmem16 2
P mkqmem17 2
P mkqmem21 16
P mkqmem22 16
P mkqmem23 16
P mkqmem24 16
P mkqmem25 16
P mkqmem26 16
P mkqmem27 16
P mkqmem31 16
P mkqmem32 16
P mkqmem33 16
P mkqmem34 16
P mkqmem35 16
P mkqmem36 16
P mkqmem37 16
P mk1mem11 2
P mk1mem12 2
P mk1mem13 2
P mk1mem14 2
P mk1mem15 2
P mk1mem16 2
P mk1mem17 2
P mk1mem21 16
P mk1mem22 16
P mk1mem23 16
P mk1mem24 16
P mk1mem25 16
P mk1mem26 16
P mk1mem27 16
P mk1mem31 16
P mk1mem32 16
P mk1mem33 16
P mk1mem34 16
P mk1mem35 16
P mk1mem36 16
P mk1mem37 16
natom 2
nband11 5
nband12 5
nband13 5
nband14 5
nband15 5
nband16 5
nband17 5
nband21 5
nband22 5
nband23 5
nband24 5
nband25 5
nband26 5
nband27 5
nband31 5
nband32 5
nband33 5
nband34 5
nband35 5
nband36 5
nband37 5
ndtset 21
ngfft 12 12 12
nkpt11 2
nkpt12 2
nkpt13 2
nkpt14 2
nkpt15 2
nkpt16 2
nkpt17 2
nkpt21 16
nkpt22 16
nkpt23 16
nkpt24 16
nkpt25 16
nkpt26 16
nkpt27 16
nkpt31 16
nkpt32 16
nkpt33 16
nkpt34 16
nkpt35 16
nkpt36 16
nkpt37 16
nqpt11 0
nqpt12 0
nqpt13 0
nqpt14 0
nqpt15 0
nqpt16 0
nqpt17 0
nqpt21 1
nqpt22 1
nqpt23 1
nqpt24 1
nqpt25 1
nqpt26 1
nqpt27 1
nqpt31 1
nqpt32 1
nqpt33 1
nqpt34 1
nqpt35 1
nqpt36 1
nqpt37 1
nstep 3
nsym 48
ntypat 1
occ11 2.000000 2.000000 2.000000 2.000000 0.000000
occ12 2.000000 2.000000 2.000000 2.000000 0.000000
occ13 2.000000 2.000000 2.000000 2.000000 0.000000
occ14 2.000000 2.000000 2.000000 2.000000 0.000000
occ15 2.000000 2.000000 2.000000 2.000000 0.000000
occ16 2.000000 2.000000 2.000000 2.000000 0.000000
occ17 2.000000 2.000000 2.000000 2.000000 0.000000
occ21 2.000000 2.000000 2.000000 2.000000 0.000000
occ22 2.000000 2.000000 2.000000 2.000000 0.000000
occ23 2.000000 2.000000 2.000000 2.000000 0.000000
occ24 2.000000 2.000000 2.000000 2.000000 0.000000
occ25 2.000000 2.000000 2.000000 2.000000 0.000000
occ26 2.000000 2.000000 2.000000 2.000000 0.000000
occ27 2.000000 2.000000 2.000000 2.000000 0.000000
occ31 2.000000 2.000000 2.000000 2.000000 0.000000
occ32 2.000000 2.000000 2.000000 2.000000 0.000000
occ33 2.000000 2.000000 2.000000 2.000000 0.000000
occ34 2.000000 2.000000 2.000000 2.000000 0.000000
occ35 2.000000 2.000000 2.000000 2.000000 0.000000
occ36 2.000000 2.000000 2.000000 2.000000 0.000000
occ37 2.000000 2.000000 2.000000 2.000000 0.000000
optdriver11 0
optdriver12 0
optdriver13 0
optdriver14 0
optdriver15 0
optdriver16 0
optdriver17 0
optdriver21 1
optdriver22 1
optdriver23 1
optdriver24 1
optdriver25 1
optdriver26 1
optdriver27 1
optdriver31 1
optdriver32 1
optdriver33 1
optdriver34 1
optdriver35 1
optdriver36 1
optdriver37 1
prtpot11 0
prtpot12 0
prtpot13 0
prtpot14 0
prtpot15 0
prtpot16 0
prtpot17 0
prtpot21 1
prtpot22 1
prtpot23 1
prtpot24 1
prtpot25 1
prtpot26 1
prtpot27 1
prtpot31 1
prtpot32 1
prtpot33 1
prtpot34 1
prtpot35 1
prtpot36 1
prtpot37 1
rfatpol 1 1
rfdir11 1 1 1
rfdir12 1 1 1
rfdir13 1 1 1
rfdir14 1 1 1
rfdir15 1 1 1
rfdir16 1 1 1
rfdir17 1 1 1
rfdir21 1 0 0
rfdir22 1 0 0
rfdir23 1 0 0
rfdir24 1 0 0
rfdir25 1 0 0
rfdir26 1 0 0
rfdir27 1 0 0
rfdir31 1 0 0
rfdir32 1 0 0
rfdir33 1 0 0
rfdir34 1 0 0
rfdir35 1 0 0
rfdir36 1 0 0
rfdir37 1 0 0
rfelfd11 0
rfelfd12 0
rfelfd13 0
rfelfd14 0
rfelfd15 0
rfelfd16 0
rfelfd17 0
rfelfd21 2
rfelfd22 2
rfelfd23 2
rfelfd24 2
rfelfd25 2
rfelfd26 2
rfelfd27 2
rfelfd31 0
rfelfd32 0
rfelfd33 0
rfelfd34 0
rfelfd35 0
rfelfd36 0
rfelfd37 0
rfphon11 0
rfphon12 0
rfphon13 0
rfphon14 0
rfphon15 0
rfphon16 0
rfphon17 0
rfphon21 0
rfphon22 0
rfphon23 0
rfphon24 0
rfphon25 0
rfphon26 0
rfphon27 0
rfphon31 1
rfphon32 1
rfphon33 1
rfphon34 1
rfphon35 1
rfphon36 1
rfphon37 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
tolvrs11 1.00000000E-10
tolvrs12 1.00000000E-10
tolvrs13 1.00000000E-10
tolvrs14 1.00000000E-10
tolvrs15 1.00000000E-10
tolvrs16 1.00000000E-10
tolvrs17 1.00000000E-10
tolvrs21 0.00000000E+00
tolvrs22 0.00000000E+00
tolvrs23 0.00000000E+00
tolvrs24 0.00000000E+00
tolvrs25 0.00000000E+00
tolvrs26 0.00000000E+00
tolvrs27 0.00000000E+00
tolvrs31 1.00000000E-10
tolvrs32 1.00000000E-10
tolvrs33 1.00000000E-10
tolvrs34 1.00000000E-10
tolvrs35 1.00000000E-10
tolvrs36 1.00000000E-10
tolvrs37 1.00000000E-10
tolwfr11 0.00000000E+00
tolwfr12 0.00000000E+00
tolwfr13 0.00000000E+00
tolwfr14 0.00000000E+00
tolwfr15 0.00000000E+00
tolwfr16 0.00000000E+00
tolwfr17 0.00000000E+00
tolwfr21 1.00000000E-22
tolwfr22 1.00000000E-22
tolwfr23 1.00000000E-22
tolwfr24 1.00000000E-22
tolwfr25 1.00000000E-22
tolwfr26 1.00000000E-22
tolwfr27 1.00000000E-22
tolwfr31 0.00000000E+00
tolwfr32 0.00000000E+00
tolwfr33 0.00000000E+00
tolwfr34 0.00000000E+00
tolwfr35 0.00000000E+00
tolwfr36 0.00000000E+00
tolwfr37 0.00000000E+00
typat 1 1
wtk11 0.75000 0.25000
wtk12 0.75000 0.25000
wtk13 0.75000 0.25000
wtk14 0.75000 0.25000
wtk15 0.75000 0.25000
wtk16 0.75000 0.25000
wtk17 0.75000 0.25000
wtk21 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk22 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk23 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk24 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk25 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk26 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk27 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk31 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk32 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk33 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk34 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk35 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk36 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk37 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst 6.7602388397E-01 6.7602388397E-01 6.7602388397E-01
4.7321671878E+00 4.7321671878E+00 4.7321671878E+00
xcart 1.2775000000E+00 1.2775000000E+00 1.2775000000E+00
8.9425000000E+00 8.9425000000E+00 8.9425000000E+00
xred 1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
8.7500000000E-01 8.7500000000E-01 8.7500000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 13.
chkinp: Checking input parameters for consistency, jdtset= 14.
chkinp: Checking input parameters for consistency, jdtset= 15.
chkinp: Checking input parameters for consistency, jdtset= 16.
chkinp: Checking input parameters for consistency, jdtset= 17.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 23.
chkinp: Checking input parameters for consistency, jdtset= 24.
chkinp: Checking input parameters for consistency, jdtset= 25.
chkinp: Checking input parameters for consistency, jdtset= 26.
chkinp: Checking input parameters for consistency, jdtset= 27.
chkinp: Checking input parameters for consistency, jdtset= 31.
chkinp: Checking input parameters for consistency, jdtset= 32.
chkinp: Checking input parameters for consistency, jdtset= 33.
chkinp: Checking input parameters for consistency, jdtset= 34.
chkinp: Checking input parameters for consistency, jdtset= 35.
chkinp: Checking input parameters for consistency, jdtset= 36.
chkinp: Checking input parameters for consistency, jdtset= 37.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 2, nkpt: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
1.45701978E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.821844140516 -1.082E+01 8.551E-04 9.598E-01
ETOT 2 -10.825379912551 -3.536E-03 2.988E-07 3.765E-02
ETOT 3 -10.825469365814 -8.945E-05 8.571E-07 8.908E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.32825933E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.32825933E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.32825933E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
potential residual= 8.908E-04 exceeds tolvrs= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1100000, 5.1100000, ]
- [ 5.1100000, 0.0000000, 5.1100000, ]
- [ 5.1100000, 5.1100000, 0.0000000, ]
lattice_lengths: [ 7.22663, 7.22663, 7.22663, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6686566E+02
convergence: {deltae: -8.945E-05, res2: 8.908E-04, residm: 8.571E-07, diffor: null, }
etotal : -1.08254694E+01
entropy : 0.00000000E+00
fermie : 1.35287174E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.32825933E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.32825933E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.32825933E-04, ]
pressure_GPa: -1.5676E+01
xred :
- [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si]
- [ 8.7500E-01, 8.7500E-01, 8.7500E-01, Si]
cartesian_forces: # hartree/bohr
- [ 2.69760849E-29, -2.59812849E-29, 2.37124816E-29, ]
- [ -2.69760849E-29, 2.59812849E-29, -2.37124816E-29, ]
force_length_stats: {min: 4.43285248E-29, max: 4.43285248E-29, mean: 4.43285248E-29, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.86885668
2 2.00000 1.86885668
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.077E-08; max= 85.712E-08
reduced coordinates (array xred) for 2 atoms
0.125000000000 0.125000000000 0.125000000000
0.875000000000 0.875000000000 0.875000000000
rms dE/dt= 1.5002E-28; max dE/dt= 2.4877E-28; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 0.000000000000
2 -0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.67602388397372 0.67602388397372 0.67602388397372
2 4.73216718781608 4.73216718781608 4.73216718781608
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 2.5593086E-29 2.6976085E-29 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 1.3160493E-27 1.3871659E-27 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.220000000000 10.220000000000 10.220000000000 bohr
= 5.408191071790 5.408191071790 5.408191071790 angstroms
prteigrs : about to open file t81o_DS11_EIG
Fermi (or HOMO) energy (hartree) = 0.13529 Average Vxc (hartree)= -0.35970
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.16568 -0.06471 0.03106 0.07921 0.22418
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 3.68135 Average Vxc (eV)= -9.78790
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-4.50849 -1.76096 0.84524 2.15545 6.10016
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 2.94861715462613E+00
hartree : 5.29283466706787E-01
xc : -5.61196982277626E+00
Ewald energy : -8.43334331763888E+00
psp_core : 5.45974994332637E-01
local_psp : -2.46259435282092E+00
non_local_psp : 1.65856251175691E+00
total_energy : -1.08254693658136E+01
total_energy_eV : -2.94576002377825E+02
band_energy : -1.53070891281796E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.32825933E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.32825933E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.32825933E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5676E+01 GPa]
- sigma(1 1)= 1.56762775E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.56762775E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.56762775E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 2, nkpt: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977
================================================================================
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.821844140516 -1.082E+01 8.551E-04 9.598E-01
ETOT 2 -10.825379912551 -3.536E-03 2.988E-07 3.765E-02
ETOT 3 -10.825469365814 -8.945E-05 8.571E-07 8.908E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.32825933E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.32825933E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.32825933E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
potential residual= 8.908E-04 exceeds tolvrs= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1100000, 5.1100000, ]
- [ 5.1100000, 0.0000000, 5.1100000, ]
- [ 5.1100000, 5.1100000, 0.0000000, ]
lattice_lengths: [ 7.22663, 7.22663, 7.22663, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6686566E+02
convergence: {deltae: -8.945E-05, res2: 8.908E-04, residm: 8.571E-07, diffor: null, }
etotal : -1.08254694E+01
entropy : 0.00000000E+00
fermie : 1.35287174E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.32825933E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.32825933E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.32825933E-04, ]
pressure_GPa: -1.5676E+01
xred :
- [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si]
- [ 8.7500E-01, 8.7500E-01, 8.7500E-01, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.86885668
2 2.00000 1.86885668
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.077E-08; max= 85.712E-08
reduced coordinates (array xred) for 2 atoms
0.125000000000 0.125000000000 0.125000000000
0.875000000000 0.875000000000 0.875000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.67602388397372 0.67602388397372 0.67602388397372
2 4.73216718781608 4.73216718781608 4.73216718781608
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.220000000000 10.220000000000 10.220000000000 bohr
= 5.408191071790 5.408191071790 5.408191071790 angstroms
prteigrs : about to open file t81o_DS12_EIG
Fermi (or HOMO) energy (hartree) = 0.13529 Average Vxc (hartree)= -0.35970
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.16568 -0.06471 0.03106 0.07921 0.22418
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 3.68135 Average Vxc (eV)= -9.78790
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-4.50849 -1.76096 0.84524 2.15545 6.10016
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 12, }
comment : Components of total free energy in Hartree
kinetic : 2.94861715462613E+00
hartree : 5.29283466706788E-01
xc : -5.61196982277624E+00
Ewald energy : -8.43334331763888E+00
psp_core : 5.45974994332637E-01
local_psp : -2.46259435282092E+00
non_local_psp : 1.65856251175691E+00
total_energy : -1.08254693658136E+01
total_energy_eV : -2.94576002377824E+02
band_energy : -1.53070891281774E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.32825933E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.32825933E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.32825933E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5676E+01 GPa]
- sigma(1 1)= 1.56762775E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.56762775E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.56762775E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 13 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 13, }
dimensions: {natom: 2, nkpt: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977
================================================================================
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.933890152383 -1.093E+01 8.271E-04 5.720E-01
ETOT 2 -10.935645925851 -1.756E-03 2.551E-07 1.289E-02
ETOT 3 -10.935681995337 -3.607E-05 1.996E-07 7.410E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.80902661E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.80902661E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.80902661E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
potential residual= 7.410E-04 exceeds tolvrs= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 13, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1100000, 5.1100000, ]
- [ 5.1100000, 0.0000000, 5.1100000, ]
- [ 5.1100000, 5.1100000, 0.0000000, ]
lattice_lengths: [ 7.22663, 7.22663, 7.22663, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6686566E+02
convergence: {deltae: -3.607E-05, res2: 7.410E-04, residm: 1.996E-07, diffor: null, }
etotal : -1.09356820E+01
entropy : 0.00000000E+00
fermie : 1.43551666E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.80902661E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.80902661E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.80902661E-04, ]
pressure_GPa: -1.1207E+01
xred :
- [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si]
- [ 8.7500E-01, 8.7500E-01, 8.7500E-01, Si]
cartesian_forces: # hartree/bohr
- [ -1.41448424E-19, -3.00926554E-36, 1.41448424E-19, ]
- [ 1.41448424E-19, 3.00926554E-36, -1.41448424E-19, ]
force_length_stats: {min: 2.00038280E-19, max: 2.00038280E-19, mean: 2.00038280E-19, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.86887782
2 2.00000 1.86887782
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 79.081E-09; max= 19.957E-08
reduced coordinates (array xred) for 2 atoms
0.125000000000 0.125000000000 0.125000000000
0.875000000000 0.875000000000 0.875000000000
rms dE/dt= 6.1897E-19; max dE/dt= 8.6736E-19; dE/dt below (all hartree)
1 -0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.67602388397372 0.67602388397372 0.67602388397372
2 4.73216718781608 4.73216718781608 4.73216718781608
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 1.1549215E-19 1.4144842E-19 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 5.9388449E-18 7.2735698E-18 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.220000000000 10.220000000000 10.220000000000 bohr
= 5.408191071790 5.408191071790 5.408191071790 angstroms
prteigrs : about to open file t81o_DS13_EIG
Fermi (or HOMO) energy (hartree) = 0.14355 Average Vxc (hartree)= -0.34842
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.15794 -0.05664 0.03956 0.08764 0.23538
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 3.90624 Average Vxc (eV)= -9.48109
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-4.29787 -1.54129 1.07652 2.38470 6.40489
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 13, }
comment : Components of total free energy in Hartree
kinetic : 2.95539359923601E+00
hartree : 5.36575454786182E-01
xc : -5.72471756635076E+00
Ewald energy : -8.43334331763888E+00
psp_core : 5.45974994332637E-01
local_psp : -2.46783783640315E+00
non_local_psp : 1.65227267670046E+00
total_energy : -1.09356819953375E+01
total_energy_eV : -2.97575040546019E+02
band_energy : -8.81409936420194E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.80902661E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.80902661E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.80902661E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1207E+01 GPa]
- sigma(1 1)= 1.12065413E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.12065413E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.12065413E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 14 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 14, }
dimensions: {natom: 2, nkpt: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977
================================================================================
--- !BeginCycle
iteration_state: {dtset: 14, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.933889240746 -1.093E+01 8.271E-04 5.720E-01
ETOT 2 -10.935645015610 -1.756E-03 2.551E-07 1.289E-02
ETOT 3 -10.935681085396 -3.607E-05 1.996E-07 7.410E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.80901540E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.80901540E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.80901540E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
potential residual= 7.410E-04 exceeds tolvrs= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 14, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1100000, 5.1100000, ]
- [ 5.1100000, 0.0000000, 5.1100000, ]
- [ 5.1100000, 5.1100000, 0.0000000, ]
lattice_lengths: [ 7.22663, 7.22663, 7.22663, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6686566E+02
convergence: {deltae: -3.607E-05, res2: 7.410E-04, residm: 1.996E-07, diffor: null, }
etotal : -1.09356811E+01
entropy : 0.00000000E+00
fermie : 1.43551778E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.80901540E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.80901540E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.80901540E-04, ]
pressure_GPa: -1.1207E+01
xred :
- [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si]
- [ 8.7500E-01, 8.7500E-01, 8.7500E-01, Si]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.86887784
2 2.00000 1.86887784
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 79.082E-09; max= 19.957E-08
reduced coordinates (array xred) for 2 atoms
0.125000000000 0.125000000000 0.125000000000
0.875000000000 0.875000000000 0.875000000000
rms dE/dt= 8.3462E-20; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000000000 0.000000000000 0.000000000000
2 -0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.67602388397372 0.67602388397372 0.67602388397372
2 4.73216718781608 4.73216718781608 4.73216718781608
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.220000000000 10.220000000000 10.220000000000 bohr
= 5.408191071790 5.408191071790 5.408191071790 angstroms
prteigrs : about to open file t81o_DS14_EIG
Fermi (or HOMO) energy (hartree) = 0.14355 Average Vxc (hartree)= -0.34842
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.15794 -0.05664 0.03956 0.08764 0.23538
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 3.90624 Average Vxc (eV)= -9.48109
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-4.29787 -1.54129 1.07652 2.38471 6.40489
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 14, }
comment : Components of total free energy in Hartree
kinetic : 2.95539364573690E+00
hartree : 5.36575490190849E-01
xc : -5.72471667119446E+00
Ewald energy : -8.43334331763888E+00
psp_core : 5.45974994332637E-01
local_psp : -2.46783790356296E+00
non_local_psp : 1.65227267673976E+00
total_energy : -1.09356810853962E+01
total_energy_eV : -2.97575015785256E+02
band_energy : -8.81400871492638E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.80901540E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.80901540E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.80901540E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1207E+01 GPa]
- sigma(1 1)= 1.12065083E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.12065083E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.12065083E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 15 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 15, }
dimensions: {natom: 2, nkpt: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977
================================================================================
--- !BeginCycle
iteration_state: {dtset: 15, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.821454129265 -1.082E+01 8.550E-04 9.608E-01
ETOT 2 -10.824987323288 -3.533E-03 2.960E-07 3.790E-02
ETOT 3 -10.825077421794 -9.010E-05 8.679E-07 8.896E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.35287423E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.35287423E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.35287423E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
potential residual= 8.896E-04 exceeds tolvrs= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 15, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1100000, 5.1100000, ]
- [ 5.1100000, 0.0000000, 5.1100000, ]
- [ 5.1100000, 5.1100000, 0.0000000, ]
lattice_lengths: [ 7.22663, 7.22663, 7.22663, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6686566E+02
convergence: {deltae: -9.010E-05, res2: 8.896E-04, residm: 8.679E-07, diffor: null, }
etotal : -1.08250774E+01
entropy : 0.00000000E+00
fermie : 1.35491457E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.35287423E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.35287423E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.35287423E-04, ]
pressure_GPa: -1.5749E+01
xred :
- [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si]
- [ 8.7500E-01, 8.7500E-01, 8.7500E-01, Si]
cartesian_forces: # hartree/bohr
- [ 5.26936443E-29, -2.63468221E-29, 2.63468221E-29, ]
- [ -5.26936443E-29, 2.63468221E-29, -2.63468221E-29, ]
force_length_stats: {min: 6.45362706E-29, max: 6.45362706E-29, mean: 6.45362706E-29, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.86928540
2 2.00000 1.86928540
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.518E-08; max= 86.786E-08
reduced coordinates (array xred) for 2 atoms
0.125000000000 0.125000000000 0.125000000000
0.875000000000 0.875000000000 0.875000000000
rms dE/dt= 2.6926E-28; max dE/dt= 2.6926E-28; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.67602388397372 0.67602388397372 0.67602388397372
2 4.73216718781608 4.73216718781608 4.73216718781608
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 3.7260033E-29 5.2693644E-29 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 1.9159878E-27 2.7096159E-27 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.220000000000 10.220000000000 10.220000000000 bohr
= 5.408191071790 5.408191071790 5.408191071790 angstroms
prteigrs : about to open file t81o_DS15_EIG
Fermi (or HOMO) energy (hartree) = 0.13549 Average Vxc (hartree)= -0.35945
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.16549 -0.06452 0.03129 0.07943 0.22443
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 3.68691 Average Vxc (eV)= -9.78104
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-4.50320 -1.75555 0.85146 2.16144 6.10711
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 15, }
comment : Components of total free energy in Hartree
kinetic : 2.94896185101934E+00
hartree : 5.29649103753788E-01
xc : -5.61182217359027E+00
Ewald energy : -8.43334331763888E+00
psp_core : 5.45974994332637E-01
local_psp : -2.46383108497373E+00
non_local_psp : 1.65933320530351E+00
total_energy : -1.08250774217936E+01
total_energy_eV : -2.94565337038645E+02
band_energy : -1.51398097275595E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.35287423E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.35287423E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.35287423E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5749E+01 GPa]
- sigma(1 1)= 1.57486970E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.57486970E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.57486970E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 16 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 16, }
dimensions: {natom: 2, nkpt: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977
================================================================================
--- !BeginCycle
iteration_state: {dtset: 16, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.821454129265 -1.082E+01 8.550E-04 9.608E-01
ETOT 2 -10.824987323288 -3.533E-03 2.960E-07 3.790E-02
ETOT 3 -10.825077421794 -9.010E-05 8.679E-07 8.896E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.35287423E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.35287423E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.35287423E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
potential residual= 8.896E-04 exceeds tolvrs= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 16, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1100000, 5.1100000, ]
- [ 5.1100000, 0.0000000, 5.1100000, ]
- [ 5.1100000, 5.1100000, 0.0000000, ]
lattice_lengths: [ 7.22663, 7.22663, 7.22663, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6686566E+02
convergence: {deltae: -9.010E-05, res2: 8.896E-04, residm: 8.679E-07, diffor: null, }
etotal : -1.08250774E+01
entropy : 0.00000000E+00
fermie : 1.35491457E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.35287423E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.35287423E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.35287423E-04, ]
pressure_GPa: -1.5749E+01
xred :
- [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si]
- [ 8.7500E-01, 8.7500E-01, 8.7500E-01, Si]
cartesian_forces: # hartree/bohr
- [ 1.84427755E-28, 5.26936443E-29, -2.10774577E-28, ]
- [ -1.84427755E-28, -5.26936443E-29, 2.10774577E-28, ]
force_length_stats: {min: 2.84984455E-28, max: 2.84984455E-28, mean: 2.84984455E-28, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.86928540
2 2.00000 1.86928540
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.518E-08; max= 86.786E-08
reduced coordinates (array xred) for 2 atoms
0.125000000000 0.125000000000 0.125000000000
0.875000000000 0.875000000000 0.875000000000
rms dE/dt= 8.5149E-28; max dE/dt= 1.3463E-27; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.000000000000
2 -0.000000000000 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.67602388397372 0.67602388397372 0.67602388397372
2 4.73216718781608 4.73216718781608 4.73216718781608
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.6453585E-28 2.1077458E-28 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 8.4607730E-27 1.0838464E-26 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.220000000000 10.220000000000 10.220000000000 bohr
= 5.408191071790 5.408191071790 5.408191071790 angstroms
prteigrs : about to open file t81o_DS16_EIG
Fermi (or HOMO) energy (hartree) = 0.13549 Average Vxc (hartree)= -0.35945
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.16549 -0.06452 0.03129 0.07943 0.22443
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 3.68691 Average Vxc (eV)= -9.78104
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-4.50320 -1.75555 0.85146 2.16144 6.10711
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 16, }
comment : Components of total free energy in Hartree
kinetic : 2.94896185101934E+00
hartree : 5.29649103753787E-01
xc : -5.61182217359036E+00
Ewald energy : -8.43334331763888E+00
psp_core : 5.45974994332637E-01
local_psp : -2.46383108497373E+00
non_local_psp : 1.65933320530351E+00
total_energy : -1.08250774217937E+01
total_energy_eV : -2.94565337038647E+02
band_energy : -1.51398097275630E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.35287423E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.35287423E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.35287423E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5749E+01 GPa]
- sigma(1 1)= 1.57486970E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.57486970E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.57486970E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 17 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 17, }
dimensions: {natom: 2, nkpt: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977
================================================================================
--- !BeginCycle
iteration_state: {dtset: 17, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.821452243049 -1.082E+01 8.550E-04 9.608E-01
ETOT 2 -10.824985438237 -3.533E-03 2.960E-07 3.790E-02
ETOT 3 -10.825075536696 -9.010E-05 8.679E-07 8.896E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.35286504E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.35286504E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.35286504E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
potential residual= 8.896E-04 exceeds tolvrs= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 17, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1100000, 5.1100000, ]
- [ 5.1100000, 0.0000000, 5.1100000, ]
- [ 5.1100000, 5.1100000, 0.0000000, ]
lattice_lengths: [ 7.22663, 7.22663, 7.22663, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6686566E+02
convergence: {deltae: -9.010E-05, res2: 8.896E-04, residm: 8.679E-07, diffor: null, }
etotal : -1.08250755E+01
entropy : 0.00000000E+00
fermie : 1.35491596E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.35286504E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.35286504E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.35286504E-04, ]
pressure_GPa: -1.5749E+01
xred :
- [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si]
- [ 8.7500E-01, 8.7500E-01, 8.7500E-01, Si]
cartesian_forces: # hartree/bohr
- [ 2.53590575E-29, -3.57906881E-29, 3.76745566E-29, ]
- [ -2.53590575E-29, 3.57906881E-29, -3.76745566E-29, ]
force_length_stats: {min: 5.78223778E-29, max: 5.78223778E-29, mean: 5.78223778E-29, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.86928532
2 2.00000 1.86928532
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.517E-08; max= 86.786E-08
reduced coordinates (array xred) for 2 atoms
0.125000000000 0.125000000000 0.125000000000
0.875000000000 0.875000000000 0.875000000000
rms dE/dt= 2.6669E-28; max dE/dt= 6.4420E-28; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.67602388397372 0.67602388397372 0.67602388397372
2 4.73216718781608 4.73216718781608 4.73216718781608
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 3.3383765E-29 3.7674557E-29 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 1.7166621E-27 1.9373034E-27 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.220000000000 10.220000000000 10.220000000000 bohr
= 5.408191071790 5.408191071790 5.408191071790 angstroms
prteigrs : about to open file t81o_DS17_EIG
Fermi (or HOMO) energy (hartree) = 0.13549 Average Vxc (hartree)= -0.35945
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.16549 -0.06452 0.03129 0.07943 0.22443
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 3.68691 Average Vxc (eV)= -9.78104
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-4.50319 -1.75554 0.85146 2.16144 6.10711
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 17, }
comment : Components of total free energy in Hartree
kinetic : 2.94896176226791E+00
hartree : 5.29649020614314E-01
xc : -5.61182023986958E+00
Ewald energy : -8.43334331763888E+00
psp_core : 5.45974994332637E-01
local_psp : -2.46383084048661E+00
non_local_psp : 1.65933308408406E+00
total_energy : -1.08250755366961E+01
total_energy_eV : -2.94565285742534E+02
band_energy : -1.51397007073829E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.35286504E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.35286504E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.35286504E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5749E+01 GPa]
- sigma(1 1)= 1.57486700E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.57486700E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.57486700E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 21, }
solver: {iscf: -3, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.329219701382 -1.033E+01 3.936E-03 0.000E+00
ETOT 2 -10.329783721201 -5.640E-04 6.402E-06 0.000E+00
ETOT 3 -10.329783904354 -1.832E-07 2.401E-07 0.000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
maximum residual= 2.401E-07 exceeds tolwfr= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 90.556E-10; max= 24.015E-08
dfpt_looppert : ek2= 1.8142585669E+01
f-sum rule ratio= 1.2307385576E+00
prteigrs : about to open file t81t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.12487 -0.08167 0.25267 0.17977 0.23643
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives ( eV ) for nkpt= 16 k points:
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-3.39790 -2.22247 6.87552 4.89166 6.43364
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= 1.05395693E+01 eigvalue= -1.55930529E+00 local= -6.89711029E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.23287797E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.49793568E+00 enl0= 1.74868968E+00 enl1= 1.66921669E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.03297839E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1032978390E+02 Ha. Also 2DEtotal= -0.281087715012E+03 eV
( non-var. 2DEtotal : -1.0329781512E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 0.0000000000 0.0000000000
1 2 0.0000000000 0.0000000000
1 3 0.0000000000 0.0000000000
2 1 0.0000000000 0.0000000000
2 2 2.6437741941 0.0000000000
2 3 2.6437741941 0.0000000000
3 1 0.0000000000 0.0000000000
3 2 2.6437741941 0.0000000000
3 3 2.6437741941 0.0000000000
WARNING : Localization tensor calculation (this does not apply to other properties).
Not all d/dk perturbations were computed. So the localization tensor in reciprocal space is incomplete,
and transformation to cartesian coordinates may be wrong. Check input variable rfdir.
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 22, }
solver: {iscf: -3, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.329219701382 -1.033E+01 3.936E-03 0.000E+00
ETOT 2 -10.329783721201 -5.640E-04 6.402E-06 0.000E+00
ETOT 3 -10.329783904354 -1.832E-07 2.401E-07 0.000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
maximum residual= 2.401E-07 exceeds tolwfr= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 90.556E-10; max= 24.015E-08
dfpt_looppert : ek2= 1.8142585669E+01
f-sum rule ratio= 1.2307385576E+00
prteigrs : about to open file t81t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.12487 -0.08167 0.25267 0.17977 0.23643
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives ( eV ) for nkpt= 16 k points:
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-3.39790 -2.22247 6.87552 4.89166 6.43364
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= 1.05395693E+01 eigvalue= -1.55930529E+00 local= -6.89711029E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.23287797E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.49793568E+00 enl0= 1.74868968E+00 enl1= 1.66921669E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.03297839E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1032978390E+02 Ha. Also 2DEtotal= -0.281087715012E+03 eV
( non-var. 2DEtotal : -1.0329781512E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 0.0000000000 0.0000000000
1 2 0.0000000000 0.0000000000
1 3 0.0000000000 0.0000000000
2 1 0.0000000000 0.0000000000
2 2 2.6437741941 0.0000000000
2 3 2.6437741941 0.0000000000
3 1 0.0000000000 0.0000000000
3 2 2.6437741941 0.0000000000
3 3 2.6437741941 0.0000000000
WARNING : Localization tensor calculation (this does not apply to other properties).
Not all d/dk perturbations were computed. So the localization tensor in reciprocal space is incomplete,
and transformation to cartesian coordinates may be wrong. Check input variable rfdir.
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 23 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 23, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 13.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: -3, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.238723529925 -1.024E+01 4.402E-03 0.000E+00
ETOT 2 -10.239343441314 -6.199E-04 1.020E-05 0.000E+00
ETOT 3 -10.239343657005 -2.157E-07 3.738E-07 0.000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
maximum residual= 3.738E-07 exceeds tolwfr= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.867E-09; max= 37.381E-08
dfpt_looppert : ek2= 1.8142585669E+01
f-sum rule ratio= 1.2200717083E+00
prteigrs : about to open file t81t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.12514 -0.07510 0.24725 0.17886 0.23246
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives ( eV ) for nkpt= 16 k points:
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-3.40520 -2.04363 6.72799 4.86692 6.32567
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= 1.05777928E+01 eigvalue= -1.67237271E+00 local= -6.77571295E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.21352555E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.36328966E+00 enl0= 1.74634178E+00 enl1= 1.65657322E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.02393437E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1023934366E+02 Ha. Also 2DEtotal= -0.278626710725E+03 eV
( non-var. 2DEtotal : -1.0239341135E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 0.0000000000 0.0000000000
1 2 0.0000000000 0.0000000000
1 3 0.0000000000 0.0000000000
2 1 0.0000000000 0.0000000000
2 2 2.5650771164 0.0000000000
2 3 2.5650771164 0.0000000000
3 1 0.0000000000 0.0000000000
3 2 2.5650771164 0.0000000000
3 3 2.5650771164 0.0000000000
WARNING : Localization tensor calculation (this does not apply to other properties).
Not all d/dk perturbations were computed. So the localization tensor in reciprocal space is incomplete,
and transformation to cartesian coordinates may be wrong. Check input variable rfdir.
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 24 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 24, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 13.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 24, }
solver: {iscf: -3, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.238721734513 -1.024E+01 4.402E-03 0.000E+00
ETOT 2 -10.239341645331 -6.199E-04 1.020E-05 0.000E+00
ETOT 3 -10.239341861021 -2.157E-07 3.738E-07 0.000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
maximum residual= 3.738E-07 exceeds tolwfr= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.867E-09; max= 37.381E-08
dfpt_looppert : ek2= 1.8142585669E+01
f-sum rule ratio= 1.2200714911E+00
prteigrs : about to open file t81t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.12514 -0.07510 0.24725 0.17886 0.23246
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives ( eV ) for nkpt= 16 k points:
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-3.40520 -2.04363 6.72799 4.86692 6.32567
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= 1.05777811E+01 eigvalue= -1.67237051E+00 local= -6.77570330E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.21352515E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.36328966E+00 enl0= 1.74633988E+00 enl1= 1.65657287E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.02393419E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1023934186E+02 Ha. Also 2DEtotal= -0.278626661854E+03 eV
( non-var. 2DEtotal : -1.0239339339E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 0.0000000000 0.0000000000
1 2 0.0000000000 0.0000000000
1 3 0.0000000000 0.0000000000
2 1 0.0000000000 0.0000000000
2 2 2.5650763944 0.0000000000
2 3 2.5650763944 0.0000000000
3 1 0.0000000000 0.0000000000
3 2 2.5650763944 0.0000000000
3 3 2.5650763944 0.0000000000
WARNING : Localization tensor calculation (this does not apply to other properties).
Not all d/dk perturbations were computed. So the localization tensor in reciprocal space is incomplete,
and transformation to cartesian coordinates may be wrong. Check input variable rfdir.
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 25 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 25, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 15.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 25, }
solver: {iscf: -3, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.328211082657 -1.033E+01 3.941E-03 0.000E+00
ETOT 2 -10.328776170025 -5.651E-04 6.312E-06 0.000E+00
ETOT 3 -10.328776353671 -1.836E-07 2.372E-07 0.000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
maximum residual= 2.372E-07 exceeds tolwfr= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 89.447E-10; max= 23.716E-08
dfpt_looppert : ek2= 1.8142585669E+01
f-sum rule ratio= 1.2306540907E+00
prteigrs : about to open file t81t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.12488 -0.08144 0.25246 0.17971 0.23636
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives ( eV ) for nkpt= 16 k points:
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-3.39819 -2.21605 6.86987 4.89023 6.43178
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= 1.05376735E+01 eigvalue= -1.56184298E+00 local= -6.89246722E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.23272473E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.49675987E+00 enl0= 1.74864835E+00 enl1= 1.66969935E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.03287764E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1032877635E+02 Ha. Also 2DEtotal= -0.281060298164E+03 eV
( non-var. 2DEtotal : -1.0328773959E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 0.0000000000 0.0000000000
1 2 0.0000000000 0.0000000000
1 3 0.0000000000 0.0000000000
2 1 0.0000000000 0.0000000000
2 2 2.6431365190 0.0000000000
2 3 2.6431365190 0.0000000000
3 1 0.0000000000 0.0000000000
3 2 2.6431365190 0.0000000000
3 3 2.6431365190 0.0000000000
WARNING : Localization tensor calculation (this does not apply to other properties).
Not all d/dk perturbations were computed. So the localization tensor in reciprocal space is incomplete,
and transformation to cartesian coordinates may be wrong. Check input variable rfdir.
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 26 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 26, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 15.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 26, }
solver: {iscf: -3, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.328211082657 -1.033E+01 3.941E-03 0.000E+00
ETOT 2 -10.328776170025 -5.651E-04 6.312E-06 0.000E+00
ETOT 3 -10.328776353671 -1.836E-07 2.372E-07 0.000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
maximum residual= 2.372E-07 exceeds tolwfr= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 89.447E-10; max= 23.716E-08
dfpt_looppert : ek2= 1.8142585669E+01
f-sum rule ratio= 1.2306540907E+00
prteigrs : about to open file t81t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.12488 -0.08144 0.25246 0.17971 0.23636
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives ( eV ) for nkpt= 16 k points:
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-3.39819 -2.21605 6.86987 4.89023 6.43178
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= 1.05376735E+01 eigvalue= -1.56184298E+00 local= -6.89246722E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.23272473E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.49675987E+00 enl0= 1.74864835E+00 enl1= 1.66969935E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.03287764E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1032877635E+02 Ha. Also 2DEtotal= -0.281060298164E+03 eV
( non-var. 2DEtotal : -1.0328773959E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 0.0000000000 0.0000000000
1 2 0.0000000000 0.0000000000
1 3 0.0000000000 0.0000000000
2 1 0.0000000000 0.0000000000
2 2 2.6431365190 0.0000000000
2 3 2.6431365190 0.0000000000
3 1 0.0000000000 0.0000000000
3 2 2.6431365190 0.0000000000
3 3 2.6431365190 0.0000000000
WARNING : Localization tensor calculation (this does not apply to other properties).
Not all d/dk perturbations were computed. So the localization tensor in reciprocal space is incomplete,
and transformation to cartesian coordinates may be wrong. Check input variable rfdir.
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 27 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 27, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 15.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 27, }
solver: {iscf: -3, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.328209048840 -1.033E+01 3.941E-03 0.000E+00
ETOT 2 -10.328774134930 -5.651E-04 6.312E-06 0.000E+00
ETOT 3 -10.328774318576 -1.836E-07 2.372E-07 0.000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
maximum residual= 2.372E-07 exceeds tolwfr= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 89.445E-10; max= 23.716E-08
dfpt_looppert : ek2= 1.8142585669E+01
f-sum rule ratio= 1.2306538442E+00
prteigrs : about to open file t81t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.12488 -0.08144 0.25246 0.17971 0.23636
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives ( eV ) for nkpt= 16 k points:
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-3.39819 -2.21605 6.86987 4.89023 6.43178
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= 1.05376600E+01 eigvalue= -1.56184062E+00 local= -6.89245563E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.23272428E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.49675987E+00 enl0= 1.74864594E+00 enl1= 1.66969895E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.03287743E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1032877432E+02 Ha. Also 2DEtotal= -0.281060242786E+03 eV
( non-var. 2DEtotal : -1.0328771924E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 0.0000000000 0.0000000000
1 2 0.0000000000 0.0000000000
1 3 0.0000000000 0.0000000000
2 1 0.0000000000 0.0000000000
2 2 2.6431356949 0.0000000000
2 3 2.6431356949 0.0000000000
3 1 0.0000000000 0.0000000000
3 2 2.6431356949 0.0000000000
3 3 2.6431356949 0.0000000000
WARNING : Localization tensor calculation (this does not apply to other properties).
Not all d/dk perturbations were computed. So the localization tensor in reciprocal space is incomplete,
and transformation to cartesian coordinates may be wrong. Check input variable rfdir.
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 31 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 31, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
mkfilename : getddk/=0, take file _1WF from output of DATASET 21.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> 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 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 10 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 31, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 24.722987631214 -3.273E+01 3.215E-02 9.955E+02
ETOT 2 16.457064149834 -8.266E+00 1.406E-02 4.191E+00
ETOT 3 16.434736653078 -2.233E-02 3.170E-04 3.038E-01
-open ddk wf file :t81o_DS21_1WF7
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
potential residual= 3.038E-01 exceeds tolvrs= 1.000E-10
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.356E-06; max= 31.701E-05
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.94028877E+01 eigvalue= -1.97223052E+00 local= -2.73982832E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.84269491E+01 Hartree= 1.37687066E+01 xc= -5.17296843E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.18341010E+00 enl0= 1.04848125E+01 enl1= -1.38918495E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.10224639E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.37942921E+01 fr.nonlo= 1.34459450E+01 Ewald= 1.31155858E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -8.79346829E+01 frxc 2 = 9.50360605E+01
Resulting in :
2DEtotal= 0.1643473665E+02 Ha. Also 2DEtotal= 0.447211927705E+03 eV
(2DErelax= -4.1022463860E+01 Ha. 2DEnonrelax= 5.7457200513E+01 Ha)
( non-var. 2DEtotal : 1.6297801182E+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 16.2978245447 0.0000000000
1 1 2 1 8.1489122723 0.0000000000
1 1 3 1 8.1489122723 0.0000000000
1 1 1 2 -6.4514926699 0.0000000000
1 1 2 2 -3.2257463350 0.0000000000
1 1 3 2 -3.2257463350 0.0000000000
1 1 1 4 -31.2145230198 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 8.1489122723 0.0000000000
2 1 2 1 16.2978245447 0.0000000000
2 1 3 1 8.1489122723 0.0000000000
2 1 1 2 -3.2257463350 0.0000000000
2 1 2 2 -6.4514926699 0.0000000000
2 1 3 2 -3.2257463350 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -31.2145230198 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 8.1489122723 0.0000000000
3 1 2 1 8.1489122723 0.0000000000
3 1 3 1 16.2978245447 0.0000000000
3 1 1 2 -3.2257463350 0.0000000000
3 1 2 2 -3.2257463350 0.0000000000
3 1 3 2 -6.4514926699 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -31.2145230198 0.0000000000
1 2 1 1 -6.4514926699 -0.0000000000
1 2 2 1 -3.2257463350 -0.0000000000
1 2 3 1 -3.2257463350 -0.0000000000
1 2 1 2 16.2978245447 0.0000000000
1 2 2 2 8.1489122723 0.0000000000
1 2 3 2 8.1489122723 0.0000000000
1 2 1 4 -31.2145230198 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 -3.2257463350 -0.0000000000
2 2 2 1 -6.4514926699 -0.0000000000
2 2 3 1 -3.2257463350 -0.0000000000
2 2 1 2 8.1489122723 0.0000000000
2 2 2 2 16.2978245447 0.0000000000
2 2 3 2 8.1489122723 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 -31.2145230198 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 -3.2257463350 -0.0000000000
3 2 2 1 -3.2257463350 -0.0000000000
3 2 3 1 -6.4514926699 -0.0000000000
3 2 1 2 8.1489122723 0.0000000000
3 2 2 2 8.1489122723 0.0000000000
3 2 3 2 16.2978245447 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 -31.2145230198 0.0000000000
1 4 1 1 -31.2145230198 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -31.2145230198 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 -31.2145230198 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -31.2145230198 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -31.2145230198 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 -31.2145230198 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 0.1235345428 -0.0000000000
1 1 2 1 0.0000000000 -0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -0.1235345428 0.0000000000
1 1 2 2 -0.0000000000 0.0000000000
1 1 3 2 0.0000000000 -0.0000000000
2 1 1 1 0.0000000000 -0.0000000000
2 1 2 1 0.1235345428 -0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 -0.1235345428 0.0000000000
2 1 3 2 -0.0000000000 -0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.1235345428 -0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 -0.0000000000
3 1 3 2 -0.1235345428 0.0000000000
1 2 1 1 -0.1235345428 -0.0000000000
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.1235345428 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 -0.0000000000
2 2 1 1 -0.0000000000 -0.0000000000
2 2 2 1 -0.1235345428 -0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.1235345428 0.0000000000
2 2 3 2 0.0000000000 -0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 -0.1235345428 -0.0000000000
3 2 1 2 -0.0000000000 -0.0000000000
3 2 2 2 0.0000000000 -0.0000000000
3 2 3 2 0.1235345428 0.0000000000
Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 1 -0.9679456349 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 -0.9679456349 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
3 4 3 1 -0.9679456349 0.0000000000
1 4 1 2 -0.9679456349 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
2 4 2 2 -0.9679456349 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 3 2 -0.9679456349 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 2.196788E-03 2.196788E-03
2.196788E-03
Phonon energies in meV :
- 0.000000E+00 0.000000E+00 0.000000E+00 5.977763E+01 5.977763E+01
- 5.977763E+01
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 4.821392E+02 4.821392E+02
- 4.821392E+02
Phonon frequencies in Thz :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.445417E+01 1.445417E+01
- 1.445417E+01
Phonon energies in Kelvin :
- 0.000000E+00 0.000000E+00 0.000000E+00 6.936898E+02 6.936898E+02
- 6.936898E+02
================================================================================
== DATASET 32 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 32, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
mkfilename : getddk/=0, take file _1WF from output of DATASET 21.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> 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 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 10 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 32, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 24.722987631213 -3.273E+01 3.215E-02 9.955E+02
ETOT 2 16.457064149834 -8.266E+00 1.406E-02 4.191E+00
ETOT 3 16.434736653078 -2.233E-02 3.170E-04 3.038E-01
-open ddk wf file :t81o_DS21_1WF7
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
potential residual= 3.038E-01 exceeds tolvrs= 1.000E-10
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.356E-06; max= 31.701E-05
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.94028877E+01 eigvalue= -1.97223052E+00 local= -2.73982832E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.84269491E+01 Hartree= 1.37687066E+01 xc= -5.17296843E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.18341010E+00 enl0= 1.04848125E+01 enl1= -1.38918495E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.10224639E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.37942921E+01 fr.nonlo= 1.34459450E+01 Ewald= 1.31155858E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -8.79346829E+01 frxc 2 = 9.50360605E+01
Resulting in :
2DEtotal= 0.1643473665E+02 Ha. Also 2DEtotal= 0.447211927705E+03 eV
(2DErelax= -4.1022463860E+01 Ha. 2DEnonrelax= 5.7457200513E+01 Ha)
( non-var. 2DEtotal : 1.6297801182E+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 16.2978245447 0.0000000000
1 1 2 1 8.1489122723 0.0000000000
1 1 3 1 8.1489122723 0.0000000000
1 1 1 2 -6.4514926699 0.0000000000
1 1 2 2 -3.2257463350 0.0000000000
1 1 3 2 -3.2257463350 0.0000000000
1 1 1 4 -31.2145230198 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 8.1489122723 0.0000000000
2 1 2 1 16.2978245447 0.0000000000
2 1 3 1 8.1489122723 0.0000000000
2 1 1 2 -3.2257463350 0.0000000000
2 1 2 2 -6.4514926699 0.0000000000
2 1 3 2 -3.2257463350 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -31.2145230198 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 8.1489122723 0.0000000000
3 1 2 1 8.1489122723 0.0000000000
3 1 3 1 16.2978245447 0.0000000000
3 1 1 2 -3.2257463350 0.0000000000
3 1 2 2 -3.2257463350 0.0000000000
3 1 3 2 -6.4514926699 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -31.2145230198 0.0000000000
1 2 1 1 -6.4514926699 -0.0000000000
1 2 2 1 -3.2257463350 -0.0000000000
1 2 3 1 -3.2257463350 -0.0000000000
1 2 1 2 16.2978245447 0.0000000000
1 2 2 2 8.1489122723 0.0000000000
1 2 3 2 8.1489122723 0.0000000000
1 2 1 4 -31.2145230198 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 -3.2257463350 -0.0000000000
2 2 2 1 -6.4514926699 -0.0000000000
2 2 3 1 -3.2257463350 -0.0000000000
2 2 1 2 8.1489122723 0.0000000000
2 2 2 2 16.2978245447 0.0000000000
2 2 3 2 8.1489122723 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 -31.2145230198 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 -3.2257463350 -0.0000000000
3 2 2 1 -3.2257463350 -0.0000000000
3 2 3 1 -6.4514926699 -0.0000000000
3 2 1 2 8.1489122723 0.0000000000
3 2 2 2 8.1489122723 0.0000000000
3 2 3 2 16.2978245447 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 -31.2145230198 0.0000000000
1 4 1 1 -31.2145230198 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -31.2145230198 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 -31.2145230198 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -31.2145230198 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -31.2145230198 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 -31.2145230198 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 0.1235345428 -0.0000000000
1 1 2 1 0.0000000000 -0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -0.1235345428 0.0000000000
1 1 2 2 -0.0000000000 0.0000000000
1 1 3 2 0.0000000000 -0.0000000000
2 1 1 1 0.0000000000 -0.0000000000
2 1 2 1 0.1235345428 -0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 -0.1235345428 0.0000000000
2 1 3 2 -0.0000000000 -0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.1235345428 -0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 -0.0000000000
3 1 3 2 -0.1235345428 0.0000000000
1 2 1 1 -0.1235345428 -0.0000000000
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.1235345428 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 -0.0000000000
2 2 1 1 -0.0000000000 -0.0000000000
2 2 2 1 -0.1235345428 -0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.1235345428 0.0000000000
2 2 3 2 0.0000000000 -0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 -0.1235345428 -0.0000000000
3 2 1 2 -0.0000000000 -0.0000000000
3 2 2 2 0.0000000000 -0.0000000000
3 2 3 2 0.1235345428 0.0000000000
Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 1 -0.9679456349 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 -0.9679456349 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
3 4 3 1 -0.9679456349 0.0000000000
1 4 1 2 -0.9679456349 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
2 4 2 2 -0.9679456349 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 3 2 -0.9679456349 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 2.196788E-03 2.196788E-03
2.196788E-03
Phonon energies in meV :
- 0.000000E+00 0.000000E+00 0.000000E+00 5.977763E+01 5.977763E+01
- 5.977763E+01
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 4.821392E+02 4.821392E+02
- 4.821392E+02
Phonon frequencies in Thz :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.445417E+01 1.445417E+01
- 1.445417E+01
Phonon energies in Kelvin :
- 0.000000E+00 0.000000E+00 0.000000E+00 6.936898E+02 6.936898E+02
- 6.936898E+02
================================================================================
== DATASET 33 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 33, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 13.
mkfilename : getddk/=0, take file _1WF from output of DATASET 23.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> 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 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 10 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 33, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.550046217873 -3.130E+01 2.635E-02 8.532E+02
ETOT 2 -17.531788019763 -6.982E+00 1.293E-02 5.501E+00
ETOT 3 -17.552099693485 -2.031E-02 3.925E-04 3.174E-01
-open ddk wf file :t81o_DS23_1WF7
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
potential residual= 3.174E-01 exceeds tolvrs= 1.000E-10
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.762E-06; max= 39.255E-05
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.70311368E+01 eigvalue= -2.20912680E+00 local= -2.60884153E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.13080464E+01 Hartree= 1.31755107E+01 xc= -5.74520424E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.18324730E+00 enl0= 1.01859430E+01 enl1= -1.55293774E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.83043323E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.35285203E+01 fr.nonlo= 1.37590506E+01 Ewald= 1.31155858E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.44905534E+02 frxc 2 = 1.15254610E+02
Resulting in :
2DEtotal= -0.1755209969E+02 Ha. Also 2DEtotal= -0.477616922308E+03 eV
(2DErelax= -3.8304332285E+01 Ha. 2DEnonrelax= 2.0752232591E+01 Ha)
( non-var. 2DEtotal : -1.7666479284E+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 -7.8636043590 0.0000000000
1 1 2 1 -3.9318021795 0.0000000000
1 1 3 1 -3.9318021795 0.0000000000
1 1 1 2 -7.0204116891 0.0000000000
1 1 2 2 -3.5102058445 0.0000000000
1 1 3 2 -3.5102058445 0.0000000000
1 1 1 4 -30.9917834662 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 -3.9318021795 0.0000000000
2 1 2 1 -7.8636043590 0.0000000000
2 1 3 1 -3.9318021795 0.0000000000
2 1 1 2 -3.5102058445 0.0000000000
2 1 2 2 -7.0204116891 0.0000000000
2 1 3 2 -3.5102058445 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -30.9917834662 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 -3.9318021795 0.0000000000
3 1 2 1 -3.9318021795 0.0000000000
3 1 3 1 -7.8636043590 0.0000000000
3 1 1 2 -3.5102058445 0.0000000000
3 1 2 2 -3.5102058445 0.0000000000
3 1 3 2 -7.0204116891 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -30.9917834662 0.0000000000
1 2 1 1 -7.0204116891 -0.0000000000
1 2 2 1 -3.5102058445 -0.0000000000
1 2 3 1 -3.5102058445 -0.0000000000
1 2 1 2 -7.8636043590 0.0000000000
1 2 2 2 -3.9318021795 0.0000000000
1 2 3 2 -3.9318021795 0.0000000000
1 2 1 4 -30.9917834662 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 -3.5102058445 -0.0000000000
2 2 2 1 -7.0204116891 -0.0000000000
2 2 3 1 -3.5102058445 -0.0000000000
2 2 1 2 -3.9318021795 0.0000000000
2 2 2 2 -7.8636043590 0.0000000000
2 2 3 2 -3.9318021795 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 -30.9917834662 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 -3.5102058445 -0.0000000000
3 2 2 1 -3.5102058445 -0.0000000000
3 2 3 1 -7.0204116891 -0.0000000000
3 2 1 2 -3.9318021795 0.0000000000
3 2 2 2 -3.9318021795 0.0000000000
3 2 3 2 -7.8636043590 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 -30.9917834662 0.0000000000
1 4 1 1 -30.9917834662 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -30.9917834662 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 -30.9917834662 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -30.9917834662 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -30.9917834662 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 -30.9917834662 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 0.1344283242 -0.0000000000
1 1 2 1 0.0000000000 -0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -0.1344283242 0.0000000000
1 1 2 2 -0.0000000000 0.0000000000
1 1 3 2 0.0000000000 -0.0000000000
2 1 1 1 0.0000000000 -0.0000000000
2 1 2 1 0.1344283242 -0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 -0.1344283242 0.0000000000
2 1 3 2 -0.0000000000 -0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.1344283242 -0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 -0.0000000000
3 1 3 2 -0.1344283242 0.0000000000
1 2 1 1 -0.1344283242 -0.0000000000
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.1344283242 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 -0.0000000000
2 2 1 1 -0.0000000000 -0.0000000000
2 2 2 1 -0.1344283242 -0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.1344283242 0.0000000000
2 2 3 2 0.0000000000 -0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 -0.1344283242 -0.0000000000
3 2 1 2 -0.0000000000 -0.0000000000
3 2 2 2 0.0000000000 -0.0000000000
3 2 3 2 0.1344283242 0.0000000000
Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 1 -0.9324955339 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 -0.9324955339 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
3 4 3 1 -0.9324955339 0.0000000000
1 4 1 2 -0.9324955339 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
2 4 2 2 -0.9324955339 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 3 2 -0.9324955339 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 2.291602E-03 2.291602E-03
2.291602E-03
Phonon energies in meV :
- 0.000000E+00 0.000000E+00 0.000000E+00 6.235767E+01 6.235767E+01
- 6.235767E+01
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 5.029486E+02 5.029486E+02
- 5.029486E+02
Phonon frequencies in Thz :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.507802E+01 1.507802E+01
- 1.507802E+01
Phonon energies in Kelvin :
- 0.000000E+00 0.000000E+00 0.000000E+00 7.236299E+02 7.236299E+02
- 7.236299E+02
================================================================================
== DATASET 34 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 34, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 13.
mkfilename : getddk/=0, take file _1WF from output of DATASET 23.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> 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 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 10 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 34, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.550082334354 -3.130E+01 2.635E-02 8.532E+02
ETOT 2 -17.531821804901 -6.982E+00 1.293E-02 5.501E+00
ETOT 3 -17.552133489921 -2.031E-02 3.925E-04 3.174E-01
-open ddk wf file :t81o_DS23_1WF7
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
potential residual= 3.174E-01 exceeds tolvrs= 1.000E-10
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.762E-06; max= 39.254E-05
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.70311334E+01 eigvalue= -2.20912570E+00 local= -2.60884074E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.13080534E+01 Hartree= 1.31755103E+01 xc= -5.74520533E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.18324829E+00 enl0= 1.01859431E+01 enl1= -1.55293807E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.83043375E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.35285203E+01 fr.nonlo= 1.37590506E+01 Ewald= 1.31155858E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.44905552E+02 frxc 2 = 1.15254599E+02
Resulting in :
2DEtotal= -0.1755213349E+02 Ha. Also 2DEtotal= -0.477617841956E+03 eV
(2DErelax= -3.8304337466E+01 Ha. 2DEnonrelax= 2.0752203976E+01 Ha)
( non-var. 2DEtotal : -1.7666513067E+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 -7.8636112264 0.0000000000
1 1 2 1 -3.9318056132 0.0000000000
1 1 3 1 -3.9318056132 0.0000000000
1 1 1 2 -7.0204133257 0.0000000000
1 1 2 2 -3.5102066628 0.0000000000
1 1 3 2 -3.5102066628 0.0000000000
1 1 1 4 -30.9917844622 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 -3.9318056132 0.0000000000
2 1 2 1 -7.8636112264 0.0000000000
2 1 3 1 -3.9318056132 0.0000000000
2 1 1 2 -3.5102066628 0.0000000000
2 1 2 2 -7.0204133257 0.0000000000
2 1 3 2 -3.5102066628 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -30.9917844622 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 -3.9318056132 0.0000000000
3 1 2 1 -3.9318056132 0.0000000000
3 1 3 1 -7.8636112264 0.0000000000
3 1 1 2 -3.5102066628 0.0000000000
3 1 2 2 -3.5102066628 0.0000000000
3 1 3 2 -7.0204133257 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -30.9917844622 0.0000000000
1 2 1 1 -7.0204133257 -0.0000000000
1 2 2 1 -3.5102066628 -0.0000000000
1 2 3 1 -3.5102066628 -0.0000000000
1 2 1 2 -7.8636112264 0.0000000000
1 2 2 2 -3.9318056132 0.0000000000
1 2 3 2 -3.9318056132 0.0000000000
1 2 1 4 -30.9917844622 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 -3.5102066628 -0.0000000000
2 2 2 1 -7.0204133257 -0.0000000000
2 2 3 1 -3.5102066628 -0.0000000000
2 2 1 2 -3.9318056132 0.0000000000
2 2 2 2 -7.8636112264 0.0000000000
2 2 3 2 -3.9318056132 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 -30.9917844622 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 -3.5102066628 -0.0000000000
3 2 2 1 -3.5102066628 -0.0000000000
3 2 3 1 -7.0204133257 -0.0000000000
3 2 1 2 -3.9318056132 0.0000000000
3 2 2 2 -3.9318056132 0.0000000000
3 2 3 2 -7.8636112264 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 -30.9917844622 0.0000000000
1 4 1 1 -30.9917844622 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -30.9917844622 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 -30.9917844622 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -30.9917844622 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -30.9917844622 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 -30.9917844622 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 0.1344283555 -0.0000000000
1 1 2 1 0.0000000000 -0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -0.1344283555 0.0000000000
1 1 2 2 -0.0000000000 0.0000000000
1 1 3 2 0.0000000000 -0.0000000000
2 1 1 1 0.0000000000 -0.0000000000
2 1 2 1 0.1344283555 -0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 -0.1344283555 0.0000000000
2 1 3 2 -0.0000000000 -0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.1344283555 -0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 -0.0000000000
3 1 3 2 -0.1344283555 0.0000000000
1 2 1 1 -0.1344283555 -0.0000000000
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.1344283555 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 -0.0000000000
2 2 1 1 -0.0000000000 -0.0000000000
2 2 2 1 -0.1344283555 -0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.1344283555 0.0000000000
2 2 3 2 0.0000000000 -0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 -0.1344283555 -0.0000000000
3 2 1 2 -0.0000000000 -0.0000000000
3 2 2 2 0.0000000000 -0.0000000000
3 2 3 2 0.1344283555 0.0000000000
Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 1 -0.9324956924 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 -0.9324956924 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
3 4 3 1 -0.9324956924 0.0000000000
1 4 1 2 -0.9324956924 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
2 4 2 2 -0.9324956924 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 3 2 -0.9324956924 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 2.291603E-03 2.291603E-03
2.291603E-03
Phonon energies in meV :
- 0.000000E+00 0.000000E+00 0.000000E+00 6.235768E+01 6.235768E+01
- 6.235768E+01
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 5.029486E+02 5.029486E+02
- 5.029486E+02
Phonon frequencies in Thz :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.507802E+01 1.507802E+01
- 1.507802E+01
Phonon energies in Kelvin :
- 0.000000E+00 0.000000E+00 0.000000E+00 7.236300E+02 7.236300E+02
- 7.236300E+02
================================================================================
== DATASET 35 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 35, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 15.
mkfilename : getddk/=0, take file _1WF from output of DATASET 25.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> 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 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 10 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 35, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 24.790536052748 -3.276E+01 3.209E-02 9.939E+02
ETOT 2 16.538033645349 -8.253E+00 1.401E-02 4.203E+00
ETOT 3 16.515664864630 -2.237E-02 3.161E-04 3.030E-01
-open ddk wf file :t81o_DS25_1WF7
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
potential residual= 3.030E-01 exceeds tolvrs= 1.000E-10
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.339E-06; max= 31.607E-05
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.94299908E+01 eigvalue= -1.98236040E+00 local= -2.74057383E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.84494882E+01 Hartree= 1.37762029E+01 xc= -5.18470321E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.18430129E+00 enl0= 1.04899805E+01 enl1= -1.38924390E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.10342538E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.38133918E+01 fr.nonlo= 1.34321133E+01 Ewald= 1.31155858E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -8.79655924E+01 frxc 2 = 9.51544202E+01
Resulting in :
2DEtotal= 0.1651566486E+02 Ha. Also 2DEtotal= 0.449414096335E+03 eV
(2DErelax= -4.1034253802E+01 Ha. 2DEnonrelax= 5.7549918667E+01 Ha)
( non-var. 2DEtotal : 1.6378955036E+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 16.3789784629 0.0000000000
1 1 2 1 8.1894892315 0.0000000000
1 1 3 1 8.1894892315 0.0000000000
1 1 1 2 -6.4481363065 0.0000000000
1 1 2 2 -3.2240681533 0.0000000000
1 1 3 2 -3.2240681533 0.0000000000
1 1 1 4 -31.2193495708 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 8.1894892315 0.0000000000
2 1 2 1 16.3789784629 0.0000000000
2 1 3 1 8.1894892315 0.0000000000
2 1 1 2 -3.2240681533 0.0000000000
2 1 2 2 -6.4481363065 0.0000000000
2 1 3 2 -3.2240681533 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -31.2193495708 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 8.1894892315 0.0000000000
3 1 2 1 8.1894892315 0.0000000000
3 1 3 1 16.3789784629 0.0000000000
3 1 1 2 -3.2240681533 0.0000000000
3 1 2 2 -3.2240681533 0.0000000000
3 1 3 2 -6.4481363065 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -31.2193495708 0.0000000000
1 2 1 1 -6.4481363065 -0.0000000000
1 2 2 1 -3.2240681533 -0.0000000000
1 2 3 1 -3.2240681533 -0.0000000000
1 2 1 2 16.3789784629 0.0000000000
1 2 2 2 8.1894892315 0.0000000000
1 2 3 2 8.1894892315 0.0000000000
1 2 1 4 -31.2193495708 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 -3.2240681533 -0.0000000000
2 2 2 1 -6.4481363065 -0.0000000000
2 2 3 1 -3.2240681533 -0.0000000000
2 2 1 2 8.1894892315 0.0000000000
2 2 2 2 16.3789784629 0.0000000000
2 2 3 2 8.1894892315 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 -31.2193495708 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 -3.2240681533 -0.0000000000
3 2 2 1 -3.2240681533 -0.0000000000
3 2 3 1 -6.4481363065 -0.0000000000
3 2 1 2 8.1894892315 0.0000000000
3 2 2 2 8.1894892315 0.0000000000
3 2 3 2 16.3789784629 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 -31.2193495708 0.0000000000
1 4 1 1 -31.2193495708 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -31.2193495708 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 -31.2193495708 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -31.2193495708 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -31.2193495708 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 -31.2193495708 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 0.1234702744 -0.0000000000
1 1 2 1 0.0000000000 -0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -0.1234702744 0.0000000000
1 1 2 2 -0.0000000000 0.0000000000
1 1 3 2 0.0000000000 -0.0000000000
2 1 1 1 0.0000000000 -0.0000000000
2 1 2 1 0.1234702744 -0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 -0.1234702744 0.0000000000
2 1 3 2 -0.0000000000 -0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.1234702744 -0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 -0.0000000000
3 1 3 2 -0.1234702744 0.0000000000
1 2 1 1 -0.1234702744 -0.0000000000
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.1234702744 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 -0.0000000000
2 2 1 1 -0.0000000000 -0.0000000000
2 2 2 1 -0.1234702744 -0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.1234702744 0.0000000000
2 2 3 2 0.0000000000 -0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 -0.1234702744 -0.0000000000
3 2 1 2 -0.0000000000 -0.0000000000
3 2 2 2 0.0000000000 -0.0000000000
3 2 3 2 0.1234702744 0.0000000000
Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 1 -0.9687138043 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 -0.9687138043 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
3 4 3 1 -0.9687138043 0.0000000000
1 4 1 2 -0.9687138043 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
2 4 2 2 -0.9687138043 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 3 2 -0.9687138043 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 2.196216E-03 2.196216E-03
2.196216E-03
Phonon energies in meV :
- 0.000000E+00 0.000000E+00 0.000000E+00 5.976208E+01 5.976208E+01
- 5.976208E+01
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 4.820137E+02 4.820137E+02
- 4.820137E+02
Phonon frequencies in Thz :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.445041E+01 1.445041E+01
- 1.445041E+01
Phonon energies in Kelvin :
- 0.000000E+00 0.000000E+00 0.000000E+00 6.935094E+02 6.935094E+02
- 6.935094E+02
================================================================================
== DATASET 36 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 36, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 15.
mkfilename : getddk/=0, take file _1WF from output of DATASET 25.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> 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 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 10 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 36, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 24.790536052747 -3.276E+01 3.209E-02 9.939E+02
ETOT 2 16.538033645347 -8.253E+00 1.401E-02 4.203E+00
ETOT 3 16.515664864629 -2.237E-02 3.161E-04 3.030E-01
-open ddk wf file :t81o_DS25_1WF7
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
potential residual= 3.030E-01 exceeds tolvrs= 1.000E-10
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.339E-06; max= 31.607E-05
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.94299908E+01 eigvalue= -1.98236040E+00 local= -2.74057383E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.84494882E+01 Hartree= 1.37762029E+01 xc= -5.18470321E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.18430129E+00 enl0= 1.04899805E+01 enl1= -1.38924390E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.10342538E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.38133918E+01 fr.nonlo= 1.34321133E+01 Ewald= 1.31155858E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -8.79655924E+01 frxc 2 = 9.51544202E+01
Resulting in :
2DEtotal= 0.1651566486E+02 Ha. Also 2DEtotal= 0.449414096335E+03 eV
(2DErelax= -4.1034253802E+01 Ha. 2DEnonrelax= 5.7549918667E+01 Ha)
( non-var. 2DEtotal : 1.6378955036E+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 16.3789784629 0.0000000000
1 1 2 1 8.1894892315 0.0000000000
1 1 3 1 8.1894892315 0.0000000000
1 1 1 2 -6.4481363065 0.0000000000
1 1 2 2 -3.2240681533 0.0000000000
1 1 3 2 -3.2240681533 0.0000000000
1 1 1 4 -31.2193495708 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 8.1894892315 0.0000000000
2 1 2 1 16.3789784629 0.0000000000
2 1 3 1 8.1894892315 0.0000000000
2 1 1 2 -3.2240681533 0.0000000000
2 1 2 2 -6.4481363065 0.0000000000
2 1 3 2 -3.2240681533 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -31.2193495708 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 8.1894892315 0.0000000000
3 1 2 1 8.1894892315 0.0000000000
3 1 3 1 16.3789784629 0.0000000000
3 1 1 2 -3.2240681533 0.0000000000
3 1 2 2 -3.2240681533 0.0000000000
3 1 3 2 -6.4481363065 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -31.2193495708 0.0000000000
1 2 1 1 -6.4481363065 -0.0000000000
1 2 2 1 -3.2240681533 -0.0000000000
1 2 3 1 -3.2240681533 -0.0000000000
1 2 1 2 16.3789784629 0.0000000000
1 2 2 2 8.1894892315 0.0000000000
1 2 3 2 8.1894892315 0.0000000000
1 2 1 4 -31.2193495708 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 -3.2240681533 -0.0000000000
2 2 2 1 -6.4481363065 -0.0000000000
2 2 3 1 -3.2240681533 -0.0000000000
2 2 1 2 8.1894892315 0.0000000000
2 2 2 2 16.3789784629 0.0000000000
2 2 3 2 8.1894892315 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 -31.2193495708 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 -3.2240681533 -0.0000000000
3 2 2 1 -3.2240681533 -0.0000000000
3 2 3 1 -6.4481363065 -0.0000000000
3 2 1 2 8.1894892315 0.0000000000
3 2 2 2 8.1894892315 0.0000000000
3 2 3 2 16.3789784629 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 -31.2193495708 0.0000000000
1 4 1 1 -31.2193495708 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -31.2193495708 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 -31.2193495708 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -31.2193495708 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -31.2193495708 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 -31.2193495708 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 0.1234702744 -0.0000000000
1 1 2 1 0.0000000000 -0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -0.1234702744 0.0000000000
1 1 2 2 -0.0000000000 0.0000000000
1 1 3 2 0.0000000000 -0.0000000000
2 1 1 1 0.0000000000 -0.0000000000
2 1 2 1 0.1234702744 -0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 -0.1234702744 0.0000000000
2 1 3 2 -0.0000000000 -0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.1234702744 -0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 -0.0000000000
3 1 3 2 -0.1234702744 0.0000000000
1 2 1 1 -0.1234702744 -0.0000000000
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.1234702744 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 -0.0000000000
2 2 1 1 -0.0000000000 -0.0000000000
2 2 2 1 -0.1234702744 -0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.1234702744 0.0000000000
2 2 3 2 0.0000000000 -0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 -0.1234702744 -0.0000000000
3 2 1 2 -0.0000000000 -0.0000000000
3 2 2 2 0.0000000000 -0.0000000000
3 2 3 2 0.1234702744 0.0000000000
Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 1 -0.9687138043 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 -0.9687138043 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
3 4 3 1 -0.9687138043 0.0000000000
1 4 1 2 -0.9687138043 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
2 4 2 2 -0.9687138043 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 3 2 -0.9687138043 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 2.196216E-03 2.196216E-03
2.196216E-03
Phonon energies in meV :
- 0.000000E+00 0.000000E+00 0.000000E+00 5.976208E+01 5.976208E+01
- 5.976208E+01
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 4.820137E+02 4.820137E+02
- 4.820137E+02
Phonon frequencies in Thz :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.445041E+01 1.445041E+01
- 1.445041E+01
Phonon energies in Kelvin :
- 0.000000E+00 0.000000E+00 0.000000E+00 6.935094E+02 6.935094E+02
- 6.935094E+02
================================================================================
== DATASET 37 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 37, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 15.
mkfilename : getddk/=0, take file _1WF from output of DATASET 25.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14-Si.nlcc.fhi
- Si APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 14.00000 4.00000 20091105 znucl, zion, pspdat
6 7 3 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.04000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.025211 amesh (Hamman grid)
pspatm : epsatm= 9.10637364
--- l ekb(1:nproj) -->
0 1.487262
1 0.696903
3 -1.486919
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> 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 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 10 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 37, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 24.790535565805 -3.276E+01 3.209E-02 9.939E+02
ETOT 2 16.538037432017 -8.252E+00 1.401E-02 4.203E+00
ETOT 3 16.515668650081 -2.237E-02 3.161E-04 3.030E-01
-open ddk wf file :t81o_DS25_1WF7
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
potential residual= 3.030E-01 exceeds tolvrs= 1.000E-10
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.339E-06; max= 31.606E-05
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.94299648E+01 eigvalue= -1.98235798E+00 local= -2.74057150E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.84494701E+01 Hartree= 1.37761961E+01 xc= -5.18469894E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.18430140E+00 enl0= 1.04899755E+01 enl1= -1.38924421E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.10342463E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.38133918E+01 fr.nonlo= 1.34321133E+01 Ewald= 1.31155858E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -8.79655703E+01 frxc 2 = 9.51543943E+01
Resulting in :
2DEtotal= 0.1651566865E+02 Ha. Also 2DEtotal= 0.449414199342E+03 eV
(2DErelax= -4.1034246305E+01 Ha. 2DEnonrelax= 5.7549914955E+01 Ha)
( non-var. 2DEtotal : 1.6378958869E+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 16.3789822964 0.0000000000
1 1 2 1 8.1894911482 0.0000000000
1 1 3 1 8.1894911482 0.0000000000
1 1 1 2 -6.4481377867 0.0000000000
1 1 2 2 -3.2240688934 0.0000000000
1 1 3 2 -3.2240688934 0.0000000000
1 1 1 4 -31.2193442549 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 8.1894911482 0.0000000000
2 1 2 1 16.3789822964 0.0000000000
2 1 3 1 8.1894911482 0.0000000000
2 1 1 2 -3.2240688934 0.0000000000
2 1 2 2 -6.4481377867 0.0000000000
2 1 3 2 -3.2240688934 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -31.2193442549 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 8.1894911482 0.0000000000
3 1 2 1 8.1894911482 0.0000000000
3 1 3 1 16.3789822964 0.0000000000
3 1 1 2 -3.2240688934 0.0000000000
3 1 2 2 -3.2240688934 0.0000000000
3 1 3 2 -6.4481377867 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -31.2193442549 0.0000000000
1 2 1 1 -6.4481377867 -0.0000000000
1 2 2 1 -3.2240688934 -0.0000000000
1 2 3 1 -3.2240688934 -0.0000000000
1 2 1 2 16.3789822964 0.0000000000
1 2 2 2 8.1894911482 0.0000000000
1 2 3 2 8.1894911482 0.0000000000
1 2 1 4 -31.2193442549 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 -3.2240688934 -0.0000000000
2 2 2 1 -6.4481377867 -0.0000000000
2 2 3 1 -3.2240688934 -0.0000000000
2 2 1 2 8.1894911482 0.0000000000
2 2 2 2 16.3789822964 0.0000000000
2 2 3 2 8.1894911482 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 -31.2193442549 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 -3.2240688934 -0.0000000000
3 2 2 1 -3.2240688934 -0.0000000000
3 2 3 1 -6.4481377867 -0.0000000000
3 2 1 2 8.1894911482 0.0000000000
3 2 2 2 8.1894911482 0.0000000000
3 2 3 2 16.3789822964 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 -31.2193442549 0.0000000000
1 4 1 1 -31.2193442549 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -31.2193442549 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 -31.2193442549 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -31.2193442549 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -31.2193442549 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 -31.2193442549 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 0.1234703028 -0.0000000000
1 1 2 1 0.0000000000 -0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -0.1234703028 0.0000000000
1 1 2 2 -0.0000000000 0.0000000000
1 1 3 2 0.0000000000 -0.0000000000
2 1 1 1 0.0000000000 -0.0000000000
2 1 2 1 0.1234703028 -0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 -0.1234703028 0.0000000000
2 1 3 2 -0.0000000000 -0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.1234703028 -0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 -0.0000000000
3 1 3 2 -0.1234703028 0.0000000000
1 2 1 1 -0.1234703028 -0.0000000000
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.1234703028 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 -0.0000000000
2 2 1 1 -0.0000000000 -0.0000000000
2 2 2 1 -0.1234703028 -0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.1234703028 0.0000000000
2 2 3 2 0.0000000000 -0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 -0.1234703028 -0.0000000000
3 2 1 2 -0.0000000000 -0.0000000000
3 2 2 2 0.0000000000 -0.0000000000
3 2 3 2 0.1234703028 0.0000000000
Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 1 -0.9687129582 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 -0.9687129582 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
3 4 3 1 -0.9687129582 0.0000000000
1 4 1 2 -0.9687129582 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
2 4 2 2 -0.9687129582 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 3 2 -0.9687129582 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 2.196216E-03 2.196216E-03
2.196216E-03
Phonon energies in meV :
- 0.000000E+00 0.000000E+00 0.000000E+00 5.976209E+01 5.976209E+01
- 5.976209E+01
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 4.820138E+02 4.820138E+02
- 4.820138E+02
Phonon frequencies in Thz :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.445041E+01 1.445041E+01
- 1.445041E+01
Phonon energies in Kelvin :
- 0.000000E+00 0.000000E+00 0.000000E+00 6.935094E+02 6.935094E+02
- 6.935094E+02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0220000000E+01 1.0220000000E+01 1.0220000000E+01 Bohr
amu 2.80855000E+01
ecut 3.00000000E+00 Hartree
enunit 2
etotal11 -1.0825469366E+01
etotal12 -1.0825469366E+01
etotal13 -1.0935681995E+01
etotal14 -1.0935681085E+01
etotal15 -1.0825077422E+01
etotal16 -1.0825077422E+01
etotal17 -1.0825075537E+01
etotal21 -1.0329783904E+01
etotal22 -1.0329783904E+01
etotal23 -1.0239343657E+01
etotal24 -1.0239341861E+01
etotal25 -1.0328776354E+01
etotal26 -1.0328776354E+01
etotal27 -1.0328774319E+01
etotal31 1.6434736653E+01
etotal32 1.6434736653E+01
etotal33 -1.7552099693E+01
etotal34 -1.7552133490E+01
etotal35 1.6515664865E+01
etotal36 1.6515664865E+01
etotal37 1.6515668650E+01
fcart11 2.6976084891E-29 -2.5981284912E-29 2.3712481647E-29
-2.6976084891E-29 2.5981284912E-29 -2.3712481647E-29
fcart12 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart13 -1.4144842433E-19 -3.0092655381E-36 1.4144842433E-19
1.4144842433E-19 3.0092655381E-36 -1.4144842433E-19
fcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart15 5.2693644289E-29 -2.6346822144E-29 2.6346822144E-29
-5.2693644289E-29 2.6346822144E-29 -2.6346822144E-29
fcart16 1.8442775501E-28 5.2693644289E-29 -2.1077457715E-28
-1.8442775501E-28 -5.2693644289E-29 2.1077457715E-28
fcart17 2.5359057526E-29 -3.5790688096E-29 3.7674556635E-29
-2.5359057526E-29 3.5790688096E-29 -3.7674556635E-29
fcart31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart33 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart34 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart35 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart36 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart37 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getddk11 0
getddk12 0
getddk13 0
getddk14 0
getddk15 0
getddk16 0
getddk17 0
getddk21 0
getddk22 0
getddk23 0
getddk24 0
getddk25 0
getddk26 0
getddk27 0
getddk31 21
getddk32 21
getddk33 23
getddk34 23
getddk35 25
getddk36 25
getddk37 25
getwfk11 0
getwfk12 0
getwfk13 0
getwfk14 0
getwfk15 0
getwfk16 0
getwfk17 0
getwfk21 11
getwfk22 11
getwfk23 13
getwfk24 13
getwfk25 15
getwfk26 15
getwfk27 15
getwfk31 11
getwfk32 11
getwfk33 13
getwfk34 13
getwfk35 15
getwfk36 15
getwfk37 15
iscf11 7
iscf12 7
iscf13 7
iscf14 7
iscf15 7
iscf16 7
iscf17 7
iscf21 -3
iscf22 -3
iscf23 -3
iscf24 -3
iscf25 -3
iscf26 -3
iscf27 -3
iscf31 7
iscf32 7
iscf33 7
iscf34 7
iscf35 7
iscf36 7
iscf37 7
ixc11 2
ixc12 -1009
ixc13 11
ixc14 -101130
ixc15 7
ixc16 -1012
ixc17 -1013
ixc21 2
ixc22 -1009
ixc23 11
ixc24 -101130
ixc25 7
ixc26 -1012
ixc27 -1013
ixc31 2
ixc32 -1009
ixc33 11
ixc34 -101130
ixc35 7
ixc36 -1012
ixc37 -1013
jdtset 11 12 13 14 15 16 17 21 22 23
24 25 26 27 31 32 33 34 35 36
37
kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt13 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt14 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt15 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt16 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt17 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt21 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt22 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt23 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt24 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt25 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt26 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt27 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt31 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt32 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt33 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt34 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt35 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt36 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt37 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kptopt11 1
kptopt12 1
kptopt13 1
kptopt14 1
kptopt15 1
kptopt16 1
kptopt17 1
kptopt21 2
kptopt22 2
kptopt23 2
kptopt24 2
kptopt25 2
kptopt26 2
kptopt27 2
kptopt31 2
kptopt32 2
kptopt33 2
kptopt34 2
kptopt35 2
kptopt36 2
kptopt37 2
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.04400000E+01
P mkmem11 2
P mkmem12 2
P mkmem13 2
P mkmem14 2
P mkmem15 2
P mkmem16 2
P mkmem17 2
P mkmem21 16
P mkmem22 16
P mkmem23 16
P mkmem24 16
P mkmem25 16
P mkmem26 16
P mkmem27 16
P mkmem31 16
P mkmem32 16
P mkmem33 16
P mkmem34 16
P mkmem35 16
P mkmem36 16
P mkmem37 16
P mkqmem11 2
P mkqmem12 2
P mkqmem13 2
P mkqmem14 2
P mkqmem15 2
P mkqmem16 2
P mkqmem17 2
P mkqmem21 16
P mkqmem22 16
P mkqmem23 16
P mkqmem24 16
P mkqmem25 16
P mkqmem26 16
P mkqmem27 16
P mkqmem31 16
P mkqmem32 16
P mkqmem33 16
P mkqmem34 16
P mkqmem35 16
P mkqmem36 16
P mkqmem37 16
P mk1mem11 2
P mk1mem12 2
P mk1mem13 2
P mk1mem14 2
P mk1mem15 2
P mk1mem16 2
P mk1mem17 2
P mk1mem21 16
P mk1mem22 16
P mk1mem23 16
P mk1mem24 16
P mk1mem25 16
P mk1mem26 16
P mk1mem27 16
P mk1mem31 16
P mk1mem32 16
P mk1mem33 16
P mk1mem34 16
P mk1mem35 16
P mk1mem36 16
P mk1mem37 16
natom 2
nband11 5
nband12 5
nband13 5
nband14 5
nband15 5
nband16 5
nband17 5
nband21 5
nband22 5
nband23 5
nband24 5
nband25 5
nband26 5
nband27 5
nband31 5
nband32 5
nband33 5
nband34 5
nband35 5
nband36 5
nband37 5
ndtset 21
ngfft 12 12 12
nkpt11 2
nkpt12 2
nkpt13 2
nkpt14 2
nkpt15 2
nkpt16 2
nkpt17 2
nkpt21 16
nkpt22 16
nkpt23 16
nkpt24 16
nkpt25 16
nkpt26 16
nkpt27 16
nkpt31 16
nkpt32 16
nkpt33 16
nkpt34 16
nkpt35 16
nkpt36 16
nkpt37 16
nqpt11 0
nqpt12 0
nqpt13 0
nqpt14 0
nqpt15 0
nqpt16 0
nqpt17 0
nqpt21 1
nqpt22 1
nqpt23 1
nqpt24 1
nqpt25 1
nqpt26 1
nqpt27 1
nqpt31 1
nqpt32 1
nqpt33 1
nqpt34 1
nqpt35 1
nqpt36 1
nqpt37 1
nstep 3
nsym 48
ntypat 1
occ11 2.000000 2.000000 2.000000 2.000000 0.000000
occ12 2.000000 2.000000 2.000000 2.000000 0.000000
occ13 2.000000 2.000000 2.000000 2.000000 0.000000
occ14 2.000000 2.000000 2.000000 2.000000 0.000000
occ15 2.000000 2.000000 2.000000 2.000000 0.000000
occ16 2.000000 2.000000 2.000000 2.000000 0.000000
occ17 2.000000 2.000000 2.000000 2.000000 0.000000
occ21 2.000000 2.000000 2.000000 2.000000 0.000000
occ22 2.000000 2.000000 2.000000 2.000000 0.000000
occ23 2.000000 2.000000 2.000000 2.000000 0.000000
occ24 2.000000 2.000000 2.000000 2.000000 0.000000
occ25 2.000000 2.000000 2.000000 2.000000 0.000000
occ26 2.000000 2.000000 2.000000 2.000000 0.000000
occ27 2.000000 2.000000 2.000000 2.000000 0.000000
occ31 2.000000 2.000000 2.000000 2.000000 0.000000
occ32 2.000000 2.000000 2.000000 2.000000 0.000000
occ33 2.000000 2.000000 2.000000 2.000000 0.000000
occ34 2.000000 2.000000 2.000000 2.000000 0.000000
occ35 2.000000 2.000000 2.000000 2.000000 0.000000
occ36 2.000000 2.000000 2.000000 2.000000 0.000000
occ37 2.000000 2.000000 2.000000 2.000000 0.000000
optdriver11 0
optdriver12 0
optdriver13 0
optdriver14 0
optdriver15 0
optdriver16 0
optdriver17 0
optdriver21 1
optdriver22 1
optdriver23 1
optdriver24 1
optdriver25 1
optdriver26 1
optdriver27 1
optdriver31 1
optdriver32 1
optdriver33 1
optdriver34 1
optdriver35 1
optdriver36 1
optdriver37 1
prtpot11 0
prtpot12 0
prtpot13 0
prtpot14 0
prtpot15 0
prtpot16 0
prtpot17 0
prtpot21 1
prtpot22 1
prtpot23 1
prtpot24 1
prtpot25 1
prtpot26 1
prtpot27 1
prtpot31 1
prtpot32 1
prtpot33 1
prtpot34 1
prtpot35 1
prtpot36 1
prtpot37 1
rfatpol 1 1
rfdir11 1 1 1
rfdir12 1 1 1
rfdir13 1 1 1
rfdir14 1 1 1
rfdir15 1 1 1
rfdir16 1 1 1
rfdir17 1 1 1
rfdir21 1 0 0
rfdir22 1 0 0
rfdir23 1 0 0
rfdir24 1 0 0
rfdir25 1 0 0
rfdir26 1 0 0
rfdir27 1 0 0
rfdir31 1 0 0
rfdir32 1 0 0
rfdir33 1 0 0
rfdir34 1 0 0
rfdir35 1 0 0
rfdir36 1 0 0
rfdir37 1 0 0
rfelfd11 0
rfelfd12 0
rfelfd13 0
rfelfd14 0
rfelfd15 0
rfelfd16 0
rfelfd17 0
rfelfd21 2
rfelfd22 2
rfelfd23 2
rfelfd24 2
rfelfd25 2
rfelfd26 2
rfelfd27 2
rfelfd31 0
rfelfd32 0
rfelfd33 0
rfelfd34 0
rfelfd35 0
rfelfd36 0
rfelfd37 0
rfphon11 0
rfphon12 0
rfphon13 0
rfphon14 0
rfphon15 0
rfphon16 0
rfphon17 0
rfphon21 0
rfphon22 0
rfphon23 0
rfphon24 0
rfphon25 0
rfphon26 0
rfphon27 0
rfphon31 1
rfphon32 1
rfphon33 1
rfphon34 1
rfphon35 1
rfphon36 1
rfphon37 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
strten11 5.3282593264E-04 5.3282593264E-04 5.3282593264E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten12 5.3282593264E-04 5.3282593264E-04 5.3282593264E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten13 3.8090266069E-04 3.8090266069E-04 3.8090266069E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten14 3.8090154038E-04 3.8090154038E-04 3.8090154038E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten15 5.3528742257E-04 5.3528742257E-04 5.3528742257E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten16 5.3528742257E-04 5.3528742257E-04 5.3528742257E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten17 5.3528650389E-04 5.3528650389E-04 5.3528650389E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten33 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten34 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten35 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten36 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten37 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
tolvrs11 1.00000000E-10
tolvrs12 1.00000000E-10
tolvrs13 1.00000000E-10
tolvrs14 1.00000000E-10
tolvrs15 1.00000000E-10
tolvrs16 1.00000000E-10
tolvrs17 1.00000000E-10
tolvrs21 0.00000000E+00
tolvrs22 0.00000000E+00
tolvrs23 0.00000000E+00
tolvrs24 0.00000000E+00
tolvrs25 0.00000000E+00
tolvrs26 0.00000000E+00
tolvrs27 0.00000000E+00
tolvrs31 1.00000000E-10
tolvrs32 1.00000000E-10
tolvrs33 1.00000000E-10
tolvrs34 1.00000000E-10
tolvrs35 1.00000000E-10
tolvrs36 1.00000000E-10
tolvrs37 1.00000000E-10
tolwfr11 0.00000000E+00
tolwfr12 0.00000000E+00
tolwfr13 0.00000000E+00
tolwfr14 0.00000000E+00
tolwfr15 0.00000000E+00
tolwfr16 0.00000000E+00
tolwfr17 0.00000000E+00
tolwfr21 1.00000000E-22
tolwfr22 1.00000000E-22
tolwfr23 1.00000000E-22
tolwfr24 1.00000000E-22
tolwfr25 1.00000000E-22
tolwfr26 1.00000000E-22
tolwfr27 1.00000000E-22
tolwfr31 0.00000000E+00
tolwfr32 0.00000000E+00
tolwfr33 0.00000000E+00
tolwfr34 0.00000000E+00
tolwfr35 0.00000000E+00
tolwfr36 0.00000000E+00
tolwfr37 0.00000000E+00
typat 1 1
wtk11 0.75000 0.25000
wtk12 0.75000 0.25000
wtk13 0.75000 0.25000
wtk14 0.75000 0.25000
wtk15 0.75000 0.25000
wtk16 0.75000 0.25000
wtk17 0.75000 0.25000
wtk21 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk22 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk23 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk24 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk25 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk26 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk27 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk31 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk32 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk33 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk34 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk35 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk36 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk37 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst 6.7602388397E-01 6.7602388397E-01 6.7602388397E-01
4.7321671878E+00 4.7321671878E+00 4.7321671878E+00
xcart 1.2775000000E+00 1.2775000000E+00 1.2775000000E+00
8.9425000000E+00 8.9425000000E+00 8.9425000000E+00
xred 1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
8.7500000000E-01 8.7500000000E-01 8.7500000000E-01
znucl 14.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
-
- [4] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
- interatomic force constants from density-functional perturbation theory,
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
-
- [5] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [6] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [7] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 6.8 wall= 12.1
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