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.Version 5.6.x of ABINIT
.(MPI version, prepared for a x86_64_linux_intel9.1 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 : Thu 28 Aug 2008.
- input file -> /home/gonze/ABINIT/ABINITv5.6/trunk/devel-private3/tests/paral/Input/tW.in
- output file -> tW4.out
- root for input files -> tW.i
- root for output files -> tW4.o
DATASET 1 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 xclevel = 1
lmnmax = 8 lnmax = 4 mband = 12 mffmem = 1
P mgfft = 18 mkmem = 1 mpssoang= 2 mpw = 32
mqgrid = 3001 natom = 2 nfft = 2916 nkpt = 1
nloalg = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 1 ntypat = 1 occopt = 0
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
For the susceptibility and dielectric matrices, or tddft :
mgfft = 12 nbnd_in_blk= 6 nfft = 864 npw = 5
================================================================================
P This job should need less than 7.557 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.014 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 2 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 xclevel = 1
lmnmax = 8 lnmax = 4 mband = 12 mffmem = 1
P mgfft = 18 mkmem = 1 mpssoang= 2 mpw = 32
mqgrid = 3001 natom = 2 nfft = 2916 nkpt = 1
nloalg = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 1 ntypat = 1 occopt = 7
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
For the susceptibility and dielectric matrices, or tddft :
mgfft = 12 nbnd_in_blk= 6 nfft = 864 npw = 5
================================================================================
P This job should need less than 8.289 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.014 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 3 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 xclevel = 1
lmnmax = 8 lnmax = 4 mband = 12 mffmem = 1
P mgfft = 18 mkmem = 30 mpssoang= 2 mpw = 67
mqgrid = 3001 natom = 2 nfft = 2916 nkpt = 30
nloalg = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 1 ntypat = 1 occopt = 0
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 7.990 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.738 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 4 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 xclevel = 1
lmnmax = 8 lnmax = 4 mband = 12 mffmem = 1
P mgfft = 18 mkmem = 30 mpssoang= 2 mpw = 67
mqgrid = 3001 natom = 2 nfft = 2916 nkpt = 30
nloalg = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 1 ntypat = 1 occopt = 7
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 8.722 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.738 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 5 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 3 iscf = 7 xclevel = 1
lmnmax = 8 lnmax = 4 mband = 12 mffmem = 1
P mgfft = 18 mkmem = 1 mpssoang= 2 mpw = 63
mqgrid = 3001 natom = 2 nfft = 2916 nkpt = 1
nloalg = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 1 ntypat = 1 occopt = 0
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 7.009 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 6 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 3 iscf = 17 xclevel = 1
lmnmax = 8 lnmax = 4 mband = 12 mffmem = 1
P mgfft = 18 mkmem = 1 mpssoang= 2 mpw = 63
mqgrid = 3001 natom = 2 nfft = 2916 nkpt = 1
nloalg = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 1 ntypat = 1 occopt = 7
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 8.276 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 7 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 3 iscf = 17 xclevel = 1
lmnmax = 8 lnmax = 4 mband = 12 mffmem = 1
P mgfft = 18 mkmem = 30 mpssoang= 2 mpw = 90
mqgrid = 3001 natom = 2 nfft = 2916 nkpt = 30
nloalg = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 1 ntypat = 1 occopt = 0
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
For the susceptibility and dielectric matrices, or tddft :
mgfft = 16 nbnd_in_blk= 6 nfft = 2048 npw = 15
================================================================================
P This job should need less than 8.479 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.991 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 8 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 0 ionmov = 3 iscf = 17 xclevel = 1
lmnmax = 8 lnmax = 4 mband = 12 mffmem = 1
P mgfft = 18 mkmem = 30 mpssoang= 2 mpw = 90
mqgrid = 3001 natom = 2 nfft = 2916 nkpt = 30
nloalg = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 1 ntypat = 1 occopt = 7
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 8.877 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.991 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 9 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 9.
intxc = 0 ionmov = 0 iscf = 17 xclevel = 1
lmnmax = 8 lnmax = 4 mband = 12 mffmem = 1
P mgfft = 18 mkmem = 1 mpssoang= 2 mpw = 63
mqgrid = 3001 natom = 2 nfft = 2916 nkpt = 1
nloalg = 2 nspden = 2 nspinor = 1 nsppol = 2
nsym = 12 n1xccc = 1 ntypat = 1 occopt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 12.371 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.048 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 1.20110000E+01
densfor_pred 1
diecut1 4.00000000E+00 Hartree
diecut2 4.00000000E+00 Hartree
diecut3 2.20000000E+00 Hartree
diecut4 2.20000000E+00 Hartree
diecut5 2.20000000E+00 Hartree
diecut6 2.20000000E+00 Hartree
diecut7 4.00000000E+00 Hartree
diecut8 2.20000000E+00 Hartree
diecut9 2.20000000E+00 Hartree
diemac 1.20000000E+01
diemix1 1.00000000E+00
diemix2 1.00000000E+00
diemix3 7.00000000E-01
diemix4 7.00000000E-01
diemix5 7.00000000E-01
diemix6 7.00000000E-01
diemix7 1.00000000E+00
diemix8 7.00000000E-01
diemix9 7.00000000E-01
dilatmx1 1.00000000E+00
dilatmx2 1.00000000E+00
dilatmx3 1.00000000E+00
dilatmx4 1.00000000E+00
dilatmx5 1.00000000E+00
dilatmx6 1.00000000E+00
dilatmx7 1.10000000E+00
dilatmx8 1.10000000E+00
dilatmx9 1.00000000E+00
ecut 1.60000000E+01 Hartree
ecutsm1 0.00000000E+00 Hartree
ecutsm2 0.00000000E+00 Hartree
ecutsm3 0.00000000E+00 Hartree
ecutsm4 0.00000000E+00 Hartree
ecutsm5 0.00000000E+00 Hartree
ecutsm6 0.00000000E+00 Hartree
ecutsm7 5.00000000E-01 Hartree
ecutsm8 5.00000000E-01 Hartree
ecutsm9 0.00000000E+00 Hartree
enunit 2
ionmov1 0
ionmov2 0
ionmov3 0
ionmov4 0
ionmov5 3
ionmov6 3
ionmov7 3
ionmov8 3
ionmov9 0
iprcel1 45
iprcel2 45
iprcel3 0
iprcel4 0
iprcel5 0
iprcel6 0
iprcel7 45
iprcel8 0
iprcel9 0
iscf1 17
iscf2 17
iscf3 17
iscf4 17
iscf5 7
iscf6 17
iscf7 17
iscf8 17
iscf9 17
istwfk1 2
istwfk2 2
istwfk5 1
istwfk6 1
istwfk9 1
ixc1 2
ixc2 2
ixc3 2
ixc4 2
ixc5 2
ixc6 2
ixc7 2
ixc8 2
ixc9 1
jdtset 1 2 3 4 5 6 7 8 9
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt3 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 2.50000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -3.75000000E-01 5.00000000E-01
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
-2.50000000E-01 -2.50000000E-01 -3.75000000E-01
-1.25000000E-01 -2.50000000E-01 -2.50000000E-01
-1.25000000E-01 -1.25000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
kpt4 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 2.50000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -3.75000000E-01 5.00000000E-01
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
-2.50000000E-01 -2.50000000E-01 -3.75000000E-01
-1.25000000E-01 -2.50000000E-01 -2.50000000E-01
-1.25000000E-01 -1.25000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt7 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 2.50000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -3.75000000E-01 5.00000000E-01
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
-2.50000000E-01 -2.50000000E-01 -3.75000000E-01
-1.25000000E-01 -2.50000000E-01 -2.50000000E-01
-1.25000000E-01 -1.25000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
kpt8 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 2.50000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -3.75000000E-01 5.00000000E-01
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
-2.50000000E-01 -2.50000000E-01 -3.75000000E-01
-1.25000000E-01 -2.50000000E-01 -2.50000000E-01
-1.25000000E-01 -1.25000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlen1 2.00000000E+01
kptrlen2 2.00000000E+01
kptrlen3 2.80000000E+01
kptrlen4 2.80000000E+01
kptrlen5 2.00000000E+01
kptrlen6 2.00000000E+01
kptrlen7 2.80000000E+01
kptrlen8 2.80000000E+01
kptrlen9 2.00000000E+01
kptopt1 0
kptopt2 0
kptopt3 1
kptopt4 1
kptopt5 0
kptopt6 0
kptopt7 1
kptopt8 1
kptopt9 0
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
P mkmem1 1
P mkmem2 1
P mkmem3 30
P mkmem4 30
P mkmem5 1
P mkmem6 1
P mkmem7 30
P mkmem8 30
P mkmem9 1
natom 2
npfft 2
npband 2
nband1 12
nband2 12
nband3 12
nband4 12
nband5 12
nband6 12
nband7 12
nband8 12
nband9 12
ndtset 9
ngfft 18 18 18
ngfftdg 36 36 36
nkpt1 1
nkpt2 1
nkpt3 30
nkpt4 30
nkpt5 1
nkpt6 1
nkpt7 30
nkpt8 30
nkpt9 1
nloc_alg 2
nloc_mem 1
nspden1 1
nspden2 1
nspden3 1
nspden4 1
nspden5 1
nspden6 1
nspden7 1
nspden8 1
nspden9 2
nsppol1 1
nsppol2 1
nsppol3 1
nsppol4 1
nsppol5 1
nsppol6 1
nsppol7 1
nsppol8 1
nsppol9 2
nstep 20
nsym 12
ntime1 0
ntime2 0
ntime3 0
ntime4 0
ntime5 2
ntime6 2
ntime7 2
ntime8 2
ntime9 0
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ6 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ7 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ8 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ9 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt1 0
occopt2 7
occopt3 0
occopt4 7
occopt5 0
occopt6 7
occopt7 0
occopt8 7
occopt9 1
optcell1 0
optcell2 0
optcell3 0
optcell4 0
optcell5 0
optcell6 0
optcell7 1
optcell8 1
optcell9 0
paral_kgb 1
pawecutdg 5.00000000E+01 Hartree
pawmixdg 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
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
toldfe1 1.00000000E-10 Hartree
toldfe2 1.00000000E-10 Hartree
toldfe3 1.00000000E-10 Hartree
toldfe4 1.00000000E-10 Hartree
toldfe5 0.00000000E+00 Hartree
toldfe6 0.00000000E+00 Hartree
toldfe7 0.00000000E+00 Hartree
toldfe8 0.00000000E+00 Hartree
toldfe9 1.00000000E-10 Hartree
toldff1 0.00000000E+00
toldff2 0.00000000E+00
toldff3 0.00000000E+00
toldff4 0.00000000E+00
toldff5 1.00000000E-06
toldff6 1.00000000E-06
toldff7 1.00000000E-06
toldff8 1.00000000E-05
toldff9 0.00000000E+00
tolmxf1 5.00000000E-05
tolmxf2 5.00000000E-05
tolmxf3 5.00000000E-05
tolmxf4 5.00000000E-05
tolmxf5 1.00000000E-05
tolmxf6 1.00000000E-05
tolmxf7 1.00000000E-05
tolmxf8 1.00000000E-05
tolmxf9 5.00000000E-05
tsmear1 4.00000000E-02 Hartree
tsmear2 1.00000000E-03 Hartree
tsmear3 4.00000000E-02 Hartree
tsmear4 1.00000000E-03 Hartree
tsmear5 4.00000000E-02 Hartree
tsmear6 1.00000000E-03 Hartree
tsmear7 4.00000000E-02 Hartree
tsmear8 1.00000000E-03 Hartree
tsmear9 4.00000000E-02 Hartree
typat 1 1
useylm 1
wfoptalg 4
wtk1 1.00000
wtk2 1.00000
wtk3 0.04688 0.02344 0.04688 0.04688 0.04688 0.02344
0.04688 0.02344 0.04688 0.04688 0.04688 0.04688
0.02344 0.04688 0.04688 0.02344 0.04688 0.02344
0.02344 0.02344 0.04688 0.02344 0.04688 0.02344
0.02344 0.02344 0.00781 0.02344 0.02344 0.00781
wtk4 0.04688 0.02344 0.04688 0.04688 0.04688 0.02344
0.04688 0.02344 0.04688 0.04688 0.04688 0.04688
0.02344 0.04688 0.04688 0.02344 0.04688 0.02344
0.02344 0.02344 0.04688 0.02344 0.04688 0.02344
0.02344 0.02344 0.00781 0.02344 0.02344 0.00781
wtk5 1.00000
wtk6 1.00000
wtk7 0.04688 0.02344 0.04688 0.04688 0.04688 0.02344
0.04688 0.02344 0.04688 0.04688 0.04688 0.04688
0.02344 0.04688 0.04688 0.02344 0.04688 0.02344
0.02344 0.02344 0.04688 0.02344 0.04688 0.02344
0.02344 0.02344 0.00781 0.02344 0.02344 0.00781
wtk8 0.04688 0.02344 0.04688 0.04688 0.04688 0.02344
0.04688 0.02344 0.04688 0.04688 0.04688 0.04688
0.02344 0.04688 0.04688 0.02344 0.04688 0.02344
0.02344 0.02344 0.04688 0.02344 0.04688 0.02344
0.02344 0.02344 0.00781 0.02344 0.02344 0.00781
wtk9 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
chkinp: Checking input parameters for consistency, jdtset= 8.
chkinp: Checking input parameters for consistency, jdtset= 9.
================================================================================
== DATASET 1 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 16.000 => boxcut(ratio)= 2.02582
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 65.260241 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.6/trunk/devel-private3/tests/Pspdir/6c_lda.paw
- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.6/trunk/devel-private3/tests/Pspdir/6c_lda.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): carbon
6.00000 4.00000 20041014 znucl, zion, pspdat
7 2 1 0 467 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw2
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.11201554
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 467 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 532 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 520 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 596 , AA= 0.41313E-03 BB= 0.16949E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
4.71224288E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 32 for ikpt= 1 by node 0
setup2: Arith. and geom. avg. npw (full set) are 63.000 63.000
================================================================================
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -10.531201329309 -1.053E+01 8.580E-05 7.590E+01 2.438E-01 2.438E-01
ETOT 2 -10.420138379197 1.111E-01 1.274E-07 7.031E-01 7.268E-03 2.366E-01
ETOT 3 -10.420274184916 -1.358E-04 8.903E-08 1.014E-02 8.373E-04 2.357E-01
ETOT 4 -10.420271334517 2.850E-06 4.604E-09 3.540E-05 1.608E-04 2.356E-01
ETOT 5 -10.420271361433 -2.692E-08 6.526E-10 3.669E-08 3.129E-06 2.356E-01
ETOT 6 -10.420271361461 -2.862E-11 3.339E-11 3.750E-10 4.676E-07 2.356E-01
ETOT 7 -10.420271361462 -6.501E-13 3.575E-12 2.357E-10 7.034E-09 2.356E-01
At SCF step 7, etot is converged :
for the second time, diff in etot= 6.501E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.19976757E-03 sigma(3 2)= -1.74753582E-03
sigma(2 2)= -8.19976757E-03 sigma(3 1)= -1.74753582E-03
sigma(3 3)= -8.19976757E-03 sigma(2 1)= -1.74753582E-03
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.475336896007757
Compensation charge over fine fft grid = 0.475342853848438
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48454 0.58390 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
0.58390 0.70059 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
0.00004 0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
0.00004 0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
0.00004 0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
0.00007 0.00006 -0.07756 -0.00012 -0.00012 -0.07195 -0.00014 -0.00014
0.00007 0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07195 -0.00014
0.00007 0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07195
Atom # 2
0.48454 0.58390 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
0.58390 0.70059 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
-0.00004 -0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
-0.00004 -0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
-0.00004 -0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
-0.00007 -0.00006 -0.07756 -0.00012 -0.00012 -0.07195 -0.00014 -0.00014
-0.00007 -0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07195 -0.00014
-0.00007 -0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07195
Total pseudopotential strength Dij (eV):
Atom # 1
13.18502 15.88875 0.00110 0.00110 0.00110 0.00193 0.00193 0.00193
15.88875 19.06405 0.00079 0.00079 0.00079 0.00170 0.00170 0.00170
0.00110 0.00079 -2.14164 -0.00280 -0.00280 -2.11059 -0.00332 -0.00332
0.00110 0.00079 -0.00280 -2.14164 -0.00280 -0.00332 -2.11059 -0.00332
0.00110 0.00079 -0.00280 -0.00280 -2.14164 -0.00332 -0.00332 -2.11059
0.00193 0.00170 -2.11059 -0.00332 -0.00332 -1.95786 -0.00393 -0.00393
0.00193 0.00170 -0.00332 -2.11059 -0.00332 -0.00393 -1.95786 -0.00393
0.00193 0.00170 -0.00332 -0.00332 -2.11059 -0.00393 -0.00393 -1.95786
Atom # 2
13.18502 15.88875 -0.00110 -0.00110 -0.00110 -0.00193 -0.00193 -0.00193
15.88875 19.06405 -0.00079 -0.00079 -0.00079 -0.00170 -0.00170 -0.00170
-0.00110 -0.00079 -2.14164 -0.00280 -0.00280 -2.11059 -0.00332 -0.00332
-0.00110 -0.00079 -0.00280 -2.14164 -0.00280 -0.00332 -2.11059 -0.00332
-0.00110 -0.00079 -0.00280 -0.00280 -2.14164 -0.00332 -0.00332 -2.11059
-0.00193 -0.00170 -2.11059 -0.00332 -0.00332 -1.95786 -0.00393 -0.00393
-0.00193 -0.00170 -0.00332 -2.11059 -0.00332 -0.00393 -1.95786 -0.00393
-0.00193 -0.00170 -0.00332 -0.00332 -2.11059 -0.00393 -0.00393 -1.95786
Augmentation waves occupancies Rhoij:
Atom # 1
1.92840 -0.59362 -0.17140 -0.17140 -0.17140 0.08262 0.08262 0.08262
-0.59362 0.18593 0.00661 0.00661 0.00661 -0.02116 -0.02116 -0.02116
-0.17140 0.00661 1.19588 0.42393 0.42393 0.11477 -0.16097 -0.16097
-0.17140 0.00661 0.42393 1.19588 0.42393 -0.16097 0.11477 -0.16097
-0.17140 0.00661 0.42393 0.42393 1.19588 -0.16097 -0.16097 0.11477
0.08262 -0.02116 0.11477 -0.16097 -0.16097 0.07492 -0.02357 -0.02357
0.08262 -0.02116 -0.16097 0.11477 -0.16097 -0.02357 0.07492 -0.02357
0.08262 -0.02116 -0.16097 -0.16097 0.11477 -0.02357 -0.02357 0.07492
Atom # 2
1.92840 -0.59362 0.17140 0.17140 0.17140 -0.08262 -0.08262 -0.08262
-0.59362 0.18593 -0.00661 -0.00661 -0.00661 0.02116 0.02116 0.02116
0.17140 -0.00661 1.19588 0.42393 0.42393 0.11477 -0.16097 -0.16097
0.17140 -0.00661 0.42393 1.19588 0.42393 -0.16097 0.11477 -0.16097
0.17140 -0.00661 0.42393 0.42393 1.19588 -0.16097 -0.16097 0.11477
-0.08262 0.02116 0.11477 -0.16097 -0.16097 0.07492 -0.02357 -0.02357
-0.08262 0.02116 -0.16097 0.11477 -0.16097 -0.02357 0.07492 -0.02357
-0.08262 0.02116 -0.16097 -0.16097 0.11477 -0.02357 -0.02357 0.07492
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.0177E-13; max= 3.5753E-12
0.0000 0.0000 0.0000 1 3.57534E-12 kpt; spin; max resid(k); each band:
1.24E-21 4.67E-18 5.89E-17 5.89E-17 2.16E-17 2.16E-17 2.86E-18 5.37E-19
9.60E-20 1.17E-15 3.58E-12 4.46E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.220000000000 0.220000000000 0.220000000000
rms dE/dt= 1.6490E+00; max dE/dt= 1.6490E+00; dE/dt below (all hartree)
1 1.648977625063 1.648977625063 1.648977625063
2 -1.648977625063 -1.648977625063 -1.648977625063
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.81493290122860 0.81493290122860 0.81493290122860
cartesian forces (hartree/bohr) at end:
1 -0.23556823215189 -0.23556823215189 -0.23556823215189
2 0.23556823215189 0.23556823215189 0.23556823215189
frms,max,avg= 2.3556823E-01 2.3556823E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -12.11340451979506 -12.11340451979506 -12.11340451979506
2 12.11340451979506 12.11340451979506 12.11340451979506
frms,max,avg= 1.2113405E+01 1.2113405E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t23_MPI4o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.47337 Average Vxc (hartree)= -0.46290
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.35846 0.29972 0.47337 0.47337 0.52385 0.52385 0.69372 0.80934
0.98784 1.25620 1.25620 1.30027
Fermi (or HOMO) energy (eV) = 12.88115 Average Vxc (eV)= -12.59613
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.75430 8.15570 12.88115 12.88115 14.25459 14.25459 18.87706 22.02325
26.88056 34.18297 34.18297 35.38210
Total charge density [el/Bohr^3]
, Maximum= 3.8643E-01 at reduced coord. 0.1111 0.1111 0.1111
,Next maximum= 3.8504E-01 at reduced coord. 0.1389 0.1389 0.1389
, Minimum= 9.0896E-03 at reduced coord. 0.5000 0.4722 0.4722
,Next minimum= 9.0896E-03 at reduced coord. 0.4722 0.5000 0.4722
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 8.71139906234533E+00
Hartree energy = 1.52156399672413E+00
XC energy = -3.90831154898326E+00
Ewald energy = -1.22408856604630E+01
PspCore energy = 5.49532697036698E-01
Loc. psp. energy= -6.84939803766162E+00
Spherical terms = 1.79583074102439E+00
>>>>>>>>> Etotal= -1.04202687499773E+01
"Double-counting" decomposition of free energy:
Band energy = 1.77599916038572E+00
Ewald energy = -1.22408856604630E+01
PspCore energy = 5.49532697036698E-01
Dble-C XC-energy= -6.33467042232525E-01
Spherical terms = 1.28549483810995E-01
>>>> Etotal (DC)= -1.04202713614621E+01
>Total energy in eV = -2.83549932879995E+02
>Total DC energy in eV = -2.83550003942110E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.19976757E-03 sigma(3 2)= -1.74753582E-03
sigma(2 2)= -8.19976757E-03 sigma(3 1)= -1.74753582E-03
sigma(3 3)= -8.19976757E-03 sigma(2 1)= -1.74753582E-03
-Cartesian components of stress tensor (GPa) [Pressure= 2.4125E+02 GPa]
- sigma(1 1)= -2.41245450E+02 sigma(3 2)= -5.14142704E+01
- sigma(2 2)= -2.41245450E+02 sigma(3 1)= -5.14142704E+01
- sigma(3 3)= -2.41245450E+02 sigma(2 1)= -5.14142704E+01
================================================================================
== DATASET 2 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 16.000 => boxcut(ratio)= 2.02582
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 65.260241 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 32 for ikpt= 1 by node 0
setup2: Arith. and geom. avg. npw (full set) are 63.000 63.000
================================================================================
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -10.531201329309 -1.053E+01 8.580E-05 7.590E+01 2.438E-01 2.438E-01
ETOT 2 -10.420138379199 1.111E-01 1.274E-07 7.031E-01 7.268E-03 2.366E-01
ETOT 3 -10.420274184916 -1.358E-04 8.903E-08 1.014E-02 8.373E-04 2.357E-01
ETOT 4 -10.420271334517 2.850E-06 4.604E-09 3.540E-05 1.608E-04 2.356E-01
ETOT 5 -10.420271361433 -2.692E-08 6.526E-10 3.669E-08 3.129E-06 2.356E-01
ETOT 6 -10.420271361461 -2.871E-11 3.339E-11 3.750E-10 4.676E-07 2.356E-01
ETOT 7 -10.420271361462 -6.590E-13 3.574E-12 2.357E-10 7.034E-09 2.356E-01
At SCF step 7, etot is converged :
for the second time, diff in etot= 6.590E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.19976757E-03 sigma(3 2)= -1.74753582E-03
sigma(2 2)= -8.19976757E-03 sigma(3 1)= -1.74753582E-03
sigma(3 3)= -8.19976757E-03 sigma(2 1)= -1.74753582E-03
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.475336896007841
Compensation charge over fine fft grid = 0.475342853850098
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48454 0.58390 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
0.58390 0.70059 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
0.00004 0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
0.00004 0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
0.00004 0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
0.00007 0.00006 -0.07756 -0.00012 -0.00012 -0.07195 -0.00014 -0.00014
0.00007 0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07195 -0.00014
0.00007 0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07195
Atom # 2
0.48454 0.58390 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
0.58390 0.70059 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
-0.00004 -0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
-0.00004 -0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
-0.00004 -0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
-0.00007 -0.00006 -0.07756 -0.00012 -0.00012 -0.07195 -0.00014 -0.00014
-0.00007 -0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07195 -0.00014
-0.00007 -0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07195
Total pseudopotential strength Dij (eV):
Atom # 1
13.18502 15.88875 0.00110 0.00110 0.00110 0.00193 0.00193 0.00193
15.88875 19.06405 0.00079 0.00079 0.00079 0.00170 0.00170 0.00170
0.00110 0.00079 -2.14164 -0.00280 -0.00280 -2.11059 -0.00332 -0.00332
0.00110 0.00079 -0.00280 -2.14164 -0.00280 -0.00332 -2.11059 -0.00332
0.00110 0.00079 -0.00280 -0.00280 -2.14164 -0.00332 -0.00332 -2.11059
0.00193 0.00170 -2.11059 -0.00332 -0.00332 -1.95786 -0.00393 -0.00393
0.00193 0.00170 -0.00332 -2.11059 -0.00332 -0.00393 -1.95786 -0.00393
0.00193 0.00170 -0.00332 -0.00332 -2.11059 -0.00393 -0.00393 -1.95786
Atom # 2
13.18502 15.88875 -0.00110 -0.00110 -0.00110 -0.00193 -0.00193 -0.00193
15.88875 19.06405 -0.00079 -0.00079 -0.00079 -0.00170 -0.00170 -0.00170
-0.00110 -0.00079 -2.14164 -0.00280 -0.00280 -2.11059 -0.00332 -0.00332
-0.00110 -0.00079 -0.00280 -2.14164 -0.00280 -0.00332 -2.11059 -0.00332
-0.00110 -0.00079 -0.00280 -0.00280 -2.14164 -0.00332 -0.00332 -2.11059
-0.00193 -0.00170 -2.11059 -0.00332 -0.00332 -1.95786 -0.00393 -0.00393
-0.00193 -0.00170 -0.00332 -2.11059 -0.00332 -0.00393 -1.95786 -0.00393
-0.00193 -0.00170 -0.00332 -0.00332 -2.11059 -0.00393 -0.00393 -1.95786
Augmentation waves occupancies Rhoij:
Atom # 1
1.92840 -0.59362 -0.17140 -0.17140 -0.17140 0.08262 0.08262 0.08262
-0.59362 0.18593 0.00661 0.00661 0.00661 -0.02116 -0.02116 -0.02116
-0.17140 0.00661 1.19588 0.42393 0.42393 0.11477 -0.16097 -0.16097
-0.17140 0.00661 0.42393 1.19588 0.42393 -0.16097 0.11477 -0.16097
-0.17140 0.00661 0.42393 0.42393 1.19588 -0.16097 -0.16097 0.11477
0.08262 -0.02116 0.11477 -0.16097 -0.16097 0.07492 -0.02357 -0.02357
0.08262 -0.02116 -0.16097 0.11477 -0.16097 -0.02357 0.07492 -0.02357
0.08262 -0.02116 -0.16097 -0.16097 0.11477 -0.02357 -0.02357 0.07492
Atom # 2
1.92840 -0.59362 0.17140 0.17140 0.17140 -0.08262 -0.08262 -0.08262
-0.59362 0.18593 -0.00661 -0.00661 -0.00661 0.02116 0.02116 0.02116
0.17140 -0.00661 1.19588 0.42393 0.42393 0.11477 -0.16097 -0.16097
0.17140 -0.00661 0.42393 1.19588 0.42393 -0.16097 0.11477 -0.16097
0.17140 -0.00661 0.42393 0.42393 1.19588 -0.16097 -0.16097 0.11477
-0.08262 0.02116 0.11477 -0.16097 -0.16097 0.07492 -0.02357 -0.02357
-0.08262 0.02116 -0.16097 0.11477 -0.16097 -0.02357 0.07492 -0.02357
-0.08262 0.02116 -0.16097 -0.16097 0.11477 -0.02357 -0.02357 0.07492
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.0169E-13; max= 3.5744E-12
0.0000 0.0000 0.0000 1 3.57438E-12 kpt; spin; max resid(k); each band:
1.24E-21 4.67E-18 5.89E-17 5.89E-17 2.16E-17 2.16E-17 2.86E-18 5.37E-19
9.60E-20 1.17E-15 3.57E-12 4.46E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.220000000000 0.220000000000 0.220000000000
rms dE/dt= 1.6490E+00; max dE/dt= 1.6490E+00; dE/dt below (all hartree)
1 1.648977625065 1.648977625065 1.648977625065
2 -1.648977625065 -1.648977625065 -1.648977625065
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.81493290122860 0.81493290122860 0.81493290122860
cartesian forces (hartree/bohr) at end:
1 -0.23556823215218 -0.23556823215218 -0.23556823215218
2 0.23556823215218 0.23556823215218 0.23556823215218
frms,max,avg= 2.3556823E-01 2.3556823E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -12.11340451981005 -12.11340451981004 -12.11340451981005
2 12.11340451981005 12.11340451981004 12.11340451981005
frms,max,avg= 1.2113405E+01 1.2113405E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t23_MPI4o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.47875 Average Vxc (hartree)= -0.46290
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.35846 0.29972 0.47337 0.47337 0.52385 0.52385 0.69372 0.80934
0.98784 1.25620 1.25620 1.30027
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 13.02756 Average Vxc (eV)= -12.59613
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.75430 8.15570 12.88115 12.88115 14.25459 14.25459 18.87706 22.02325
26.88056 34.18297 34.18297 35.38210
Total charge density [el/Bohr^3]
, Maximum= 3.8643E-01 at reduced coord. 0.1111 0.1111 0.1111
,Next maximum= 3.8504E-01 at reduced coord. 0.1389 0.1389 0.1389
, Minimum= 9.0896E-03 at reduced coord. 0.5000 0.4722 0.4722
,Next minimum= 9.0896E-03 at reduced coord. 0.4722 0.5000 0.4722
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 8.71139906234427E+00
Hartree energy = 1.52156399672438E+00
XC energy = -3.90831154898336E+00
Ewald energy = -1.22408856604630E+01
PspCore energy = 5.49532697036698E-01
Loc. psp. energy= -6.84939803766223E+00
Spherical terms = 1.79583074102470E+00
>>>>> Internal E= -1.04202687499785E+01
-kT*entropy = -3.01541260835866E-16
>>>>>>>>> Etotal= -1.04202687499785E+01
"Double-counting" decomposition of free energy:
Band energy = 1.77599916039713E+00
Ewald energy = -1.22408856604630E+01
PspCore energy = 5.49532697036698E-01
Dble-C XC-energy= -6.33467042232761E-01
Spherical terms = 1.28549483799773E-01
>>>>> Internal E= -1.04202713614621E+01
-kT*entropy = -3.01541260835866E-16
>>>> Etotal (DC)= -1.04202713614621E+01
>Total energy in eV = -2.83549932880028E+02
>Total DC energy in eV = -2.83550003942111E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.19976757E-03 sigma(3 2)= -1.74753582E-03
sigma(2 2)= -8.19976757E-03 sigma(3 1)= -1.74753582E-03
sigma(3 3)= -8.19976757E-03 sigma(2 1)= -1.74753582E-03
-Cartesian components of stress tensor (GPa) [Pressure= 2.4125E+02 GPa]
- sigma(1 1)= -2.41245450E+02 sigma(3 2)= -5.14142704E+01
- sigma(2 2)= -2.41245450E+02 sigma(3 1)= -5.14142704E+01
- sigma(3 3)= -2.41245450E+02 sigma(2 1)= -5.14142704E+01
================================================================================
== DATASET 3 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 16.000 => boxcut(ratio)= 2.02582
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 65.260241 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 67 for ikpt= 1 by node 0
P newkpt: treating 12 bands with npw= 66 for ikpt= 2 by node 0
P newkpt: treating 12 bands with npw= 64 for ikpt= 3 by node 0
P newkpt: treating 12 bands with npw= 64 for ikpt= 4 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 5 by node 0
P newkpt: treating 12 bands with npw= 64 for ikpt= 6 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 7 by node 0
P newkpt: treating 12 bands with npw= 64 for ikpt= 8 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 9 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 10 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 11 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 12 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 13 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 14 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 15 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 16 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 17 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 18 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 19 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 20 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 21 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 22 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 23 by node 0
P newkpt: treating 12 bands with npw= 64 for ikpt= 24 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 25 by node 0
P newkpt: treating 12 bands with npw= 67 for ikpt= 26 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 27 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 28 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 29 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 30 by node 0
setup2: Arith. and geom. avg. npw (full set) are 65.000 64.996
================================================================================
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.497390653133 -1.150E+01 6.918E-03 1.608E+01 7.727E-02 7.727E-02
ETOT 2 -11.478321725071 1.907E-02 5.753E-05 1.195E+00 4.886E-03 8.215E-02
ETOT 3 -11.476803802069 1.518E-03 2.018E-05 1.267E-02 1.478E-03 8.363E-02
ETOT 4 -11.476795031581 8.770E-06 8.968E-07 1.258E-04 1.478E-04 8.348E-02
ETOT 5 -11.476795049984 -1.840E-08 9.066E-08 2.470E-06 7.593E-06 8.348E-02
ETOT 6 -11.476795048507 1.477E-09 9.843E-09 2.378E-08 1.245E-06 8.348E-02
ETOT 7 -11.476795048526 -1.883E-11 1.132E-09 1.041E-10 1.929E-07 8.348E-02
ETOT 8 -11.476795048526 -4.441E-14 1.250E-10 7.280E-12 1.463E-08 8.348E-02
At SCF step 8, etot is converged :
for the second time, diff in etot= 4.441E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.20243126E-03 sigma(3 2)= -1.36496552E-04
sigma(2 2)= 1.20243126E-03 sigma(3 1)= -1.36496552E-04
sigma(3 3)= 1.20243126E-03 sigma(2 1)= -1.36496552E-04
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.224325319278295
Compensation charge over fine fft grid = 0.224327704307126
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.49094 0.59230 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004
0.59230 0.71156 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003
0.00002 0.00001 -0.08608 -0.00011 -0.00011 -0.08640 -0.00013 -0.00013
0.00002 0.00001 -0.00011 -0.08608 -0.00011 -0.00013 -0.08640 -0.00013
0.00002 0.00001 -0.00011 -0.00011 -0.08608 -0.00013 -0.00013 -0.08640
0.00004 0.00003 -0.08640 -0.00013 -0.00013 -0.08251 -0.00015 -0.00015
0.00004 0.00003 -0.00013 -0.08640 -0.00013 -0.00015 -0.08251 -0.00015
0.00004 0.00003 -0.00013 -0.00013 -0.08640 -0.00015 -0.00015 -0.08251
Atom # 2
0.49094 0.59230 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004
0.59230 0.71156 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003
-0.00002 -0.00001 -0.08608 -0.00011 -0.00011 -0.08640 -0.00013 -0.00013
-0.00002 -0.00001 -0.00011 -0.08608 -0.00011 -0.00013 -0.08640 -0.00013
-0.00002 -0.00001 -0.00011 -0.00011 -0.08608 -0.00013 -0.00013 -0.08640
-0.00004 -0.00003 -0.08640 -0.00013 -0.00013 -0.08251 -0.00015 -0.00015
-0.00004 -0.00003 -0.00013 -0.08640 -0.00013 -0.00015 -0.08251 -0.00015
-0.00004 -0.00003 -0.00013 -0.00013 -0.08640 -0.00015 -0.00015 -0.08251
Total pseudopotential strength Dij (eV):
Atom # 1
13.35909 16.11733 0.00056 0.00056 0.00056 0.00099 0.00099 0.00099
16.11733 19.36265 0.00039 0.00039 0.00039 0.00086 0.00086 0.00086
0.00056 0.00039 -2.34244 -0.00286 -0.00286 -2.35097 -0.00343 -0.00343
0.00056 0.00039 -0.00286 -2.34244 -0.00286 -0.00343 -2.35097 -0.00343
0.00056 0.00039 -0.00286 -0.00286 -2.34244 -0.00343 -0.00343 -2.35097
0.00099 0.00086 -2.35097 -0.00343 -0.00343 -2.24519 -0.00409 -0.00409
0.00099 0.00086 -0.00343 -2.35097 -0.00343 -0.00409 -2.24519 -0.00409
0.00099 0.00086 -0.00343 -0.00343 -2.35097 -0.00409 -0.00409 -2.24519
Atom # 2
13.35909 16.11733 -0.00056 -0.00056 -0.00056 -0.00099 -0.00099 -0.00099
16.11733 19.36265 -0.00039 -0.00039 -0.00039 -0.00086 -0.00086 -0.00086
-0.00056 -0.00039 -2.34244 -0.00286 -0.00286 -2.35097 -0.00343 -0.00343
-0.00056 -0.00039 -0.00286 -2.34244 -0.00286 -0.00343 -2.35097 -0.00343
-0.00056 -0.00039 -0.00286 -0.00286 -2.34244 -0.00343 -0.00343 -2.35097
-0.00099 -0.00086 -2.35097 -0.00343 -0.00343 -2.24519 -0.00409 -0.00409
-0.00099 -0.00086 -0.00343 -2.35097 -0.00343 -0.00409 -2.24519 -0.00409
-0.00099 -0.00086 -0.00343 -0.00343 -2.35097 -0.00409 -0.00409 -2.24519
Augmentation waves occupancies Rhoij:
Atom # 1
1.76319 -0.15331 -0.16988 -0.16988 -0.16988 0.08308 0.08308 0.08308
-0.15331 0.05159 0.03554 0.03554 0.03554 -0.01235 -0.01235 -0.01235
-0.16988 0.03554 1.83541 0.23693 0.23693 -0.40359 -0.10479 -0.10479
-0.16988 0.03554 0.23693 1.83541 0.23693 -0.10479 -0.40359 -0.10479
-0.16988 0.03554 0.23693 0.23693 1.83541 -0.10479 -0.10479 -0.40359
0.08308 -0.01235 -0.40359 -0.10479 -0.10479 0.14153 0.03322 0.03322
0.08308 -0.01235 -0.10479 -0.40359 -0.10479 0.03322 0.14153 0.03322
0.08308 -0.01235 -0.10479 -0.10479 -0.40359 0.03322 0.03322 0.14153
Atom # 2
1.76319 -0.15331 0.16988 0.16988 0.16988 -0.08308 -0.08308 -0.08308
-0.15331 0.05159 -0.03554 -0.03554 -0.03554 0.01235 0.01235 0.01235
0.16988 -0.03554 1.83541 0.23693 0.23693 -0.40359 -0.10479 -0.10479
0.16988 -0.03554 0.23693 1.83541 0.23693 -0.10479 -0.40359 -0.10479
0.16988 -0.03554 0.23693 0.23693 1.83541 -0.10479 -0.10479 -0.40359
-0.08308 0.01235 -0.40359 -0.10479 -0.10479 0.14153 0.03322 0.03322
-0.08308 0.01235 -0.10479 -0.40359 -0.10479 0.03322 0.14153 0.03322
-0.08308 0.01235 -0.10479 -0.10479 -0.40359 0.03322 0.03322 0.14153
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.4737E-13; max= 1.2502E-10
-0.1250 -0.2500 0.0000 1 1.32049E-16 kpt; spin; max resid(k); each band:
8.18E-21 5.13E-17 1.01E-17 1.46E-17 2.60E-17 1.32E-16 4.89E-17 1.98E-17
7.22E-18 1.16E-17 8.70E-18 1.42E-17
-0.1250 -0.1250 0.1250 1 2.98415E-17 kpt; spin; max resid(k); each band:
6.32E-21 1.54E-17 9.10E-19 1.18E-17 2.98E-17 3.32E-18 2.63E-17 3.06E-18
5.10E-18 2.08E-17 4.26E-18 8.56E-18
-0.1250 0.5000 0.0000 1 1.64476E-16 kpt; spin; max resid(k); each band:
3.39E-20 4.63E-19 7.23E-18 3.68E-18 1.33E-17 3.25E-17 2.18E-17 1.64E-16
1.24E-16 7.62E-17 6.16E-17 3.15E-17
-0.2500 -0.3750 0.0000 1 5.27497E-16 kpt; spin; max resid(k); each band:
3.33E-20 2.28E-17 3.00E-18 1.10E-17 4.25E-18 2.21E-17 4.26E-17 4.05E-17
3.95E-17 2.98E-17 3.65E-18 5.27E-16
-0.1250 -0.3750 0.1250 1 1.99060E-16 kpt; spin; max resid(k); each band:
3.81E-20 2.15E-17 5.39E-18 1.91E-18 2.67E-17 1.99E-16 4.52E-17 3.48E-17
1.58E-16 3.78E-17 7.83E-17 4.71E-18
-0.2500 -0.2500 0.1250 1 3.05135E-15 kpt; spin; max resid(k); each band:
8.33E-21 3.72E-17 1.09E-17 9.16E-19 5.51E-18 4.53E-19 4.16E-18 3.17E-17
4.68E-17 1.29E-17 2.51E-17 3.05E-15
-0.1250 -0.2500 0.2500 1 3.50777E-16 kpt; spin; max resid(k); each band:
4.06E-20 5.12E-17 6.83E-18 2.13E-17 1.36E-17 8.72E-17 4.51E-17 1.25E-17
7.64E-17 3.51E-16 1.47E-16 2.48E-17
-0.1250 -0.1250 0.3750 1 3.14404E-16 kpt; spin; max resid(k); each band:
1.97E-20 1.99E-19 2.03E-18 1.33E-17 9.36E-19 6.03E-18 2.57E-18 2.62E-17
8.59E-18 3.14E-16 1.68E-17 1.82E-17
-0.1250 0.2500 0.0000 1 6.90622E-17 kpt; spin; max resid(k); each band:
2.37E-20 3.24E-17 1.16E-17 6.86E-18 4.21E-17 6.91E-17 3.61E-17 1.52E-17
3.30E-17 4.04E-18 2.12E-17 1.57E-17
-0.2500 0.3750 0.0000 1 2.24064E-16 kpt; spin; max resid(k); each band:
7.51E-20 2.05E-17 2.37E-18 3.08E-18 1.67E-17 2.24E-16 8.77E-17 2.60E-17
1.46E-17 1.71E-16 1.97E-16 1.25E-17
-0.3750 0.5000 0.0000 1 1.25019E-10 kpt; spin; max resid(k); each band:
9.85E-20 1.41E-18 9.88E-19 1.43E-18 9.73E-19 8.54E-19 1.14E-17 7.31E-17
2.44E-17 1.22E-16 1.67E-17 1.25E-10
-0.2500 0.5000 0.1250 1 1.80397E-16 kpt; spin; max resid(k); each band:
3.41E-19 9.64E-18 1.18E-18 7.12E-19 9.90E-18 5.41E-17 2.10E-17 2.19E-17
6.53E-17 1.80E-16 7.37E-17 2.53E-17
-0.3750 -0.3750 0.1250 1 1.13070E-14 kpt; spin; max resid(k); each band:
4.13E-20 2.75E-17 3.73E-18 2.70E-19 1.37E-18 4.83E-19 7.89E-18 7.51E-17
4.57E-17 3.60E-17 1.23E-16 1.13E-14
-0.2500 -0.3750 0.2500 1 7.18999E-17 kpt; spin; max resid(k); each band:
5.89E-19 8.32E-18 1.33E-18 4.79E-18 3.46E-17 9.15E-18 8.20E-18 1.31E-17
4.03E-17 7.19E-17 1.87E-17 2.09E-17
-0.1250 -0.3750 0.3750 1 2.37049E-16 kpt; spin; max resid(k); each band:
5.24E-19 8.76E-18 1.02E-18 5.74E-18 1.39E-17 2.14E-16 4.46E-17 1.58E-17
4.72E-17 2.37E-16 4.72E-17 4.08E-17
-0.2500 -0.2500 0.3750 1 8.16433E-16 kpt; spin; max resid(k); each band:
2.16E-19 2.69E-18 3.51E-19 4.70E-18 8.59E-17 1.83E-17 1.64E-17 1.74E-17
8.30E-18 8.16E-16 3.38E-18 4.43E-18
-0.1250 -0.2500 0.5000 1 3.52836E-16 kpt; spin; max resid(k); each band:
6.81E-20 2.67E-18 5.79E-19 1.20E-17 1.56E-17 2.71E-16 5.09E-17 8.77E-17
5.80E-17 3.53E-16 1.07E-16 7.60E-18
-0.1250 -0.1250 -0.3750 1 1.16597E-16 kpt; spin; max resid(k); each band:
3.16E-20 5.03E-18 2.54E-18 3.43E-17 1.19E-17 4.30E-17 8.50E-18 6.90E-17
1.17E-16 1.03E-17 2.91E-17 2.66E-17
-0.1250 0.0000 0.0000 1 1.77420E-16 kpt; spin; max resid(k); each band:
1.37E-21 8.62E-17 4.85E-17 1.77E-16 1.39E-17 2.64E-17 1.12E-17 9.65E-19
1.27E-17 3.55E-17 1.02E-17 1.08E-17
0.5000 0.5000 0.1250 1 3.29535E-16 kpt; spin; max resid(k); each band:
1.11E-19 3.50E-20 1.59E-18 3.50E-20 2.51E-19 5.89E-19 2.14E-18 1.55E-17
1.73E-17 3.30E-16 2.16E-17 2.31E-16
-0.3750 0.5000 0.2500 1 2.48196E-16 kpt; spin; max resid(k); each band:
7.95E-19 2.16E-19 5.67E-19 9.15E-19 5.54E-18 1.33E-16 5.76E-17 2.31E-17
2.23E-17 2.12E-16 3.43E-17 2.48E-16
-0.3750 -0.3750 0.3750 1 6.26480E-16 kpt; spin; max resid(k); each band:
2.47E-19 8.21E-20 6.76E-19 6.56E-19 3.43E-17 3.14E-18 2.60E-17 6.49E-18
3.50E-17 8.51E-19 6.26E-16 8.70E-19
-0.2500 -0.3750 0.5000 1 6.93706E-16 kpt; spin; max resid(k); each band:
3.28E-20 3.45E-19 1.18E-18 2.94E-18 1.56E-17 2.00E-16 8.33E-17 2.21E-17
1.16E-17 6.94E-16 3.92E-16 1.08E-17
-0.1250 -0.3750 -0.3750 1 1.13698E-16 kpt; spin; max resid(k); each band:
1.30E-20 8.50E-19 2.23E-19 6.34E-18 2.46E-18 6.93E-18 6.66E-18 2.30E-17
6.82E-18 8.31E-17 2.32E-18 1.14E-16
-0.2500 -0.2500 -0.3750 1 1.94510E-16 kpt; spin; max resid(k); each band:
8.33E-21 3.49E-19 1.92E-18 1.63E-17 4.76E-18 1.95E-16 4.81E-17 1.52E-17
1.23E-16 5.25E-18 6.82E-17 1.71E-17
-0.1250 -0.2500 -0.2500 1 3.32836E-17 kpt; spin; max resid(k); each band:
6.53E-21 8.25E-19 1.17E-18 3.24E-17 2.15E-17 1.94E-18 7.38E-18 2.43E-17
1.65E-18 3.33E-17 1.81E-19 1.94E-17
-0.1250 -0.1250 -0.1250 1 5.50842E-17 kpt; spin; max resid(k); each band:
6.01E-22 1.83E-18 5.51E-17 5.51E-17 3.56E-18 3.56E-18 6.84E-18 3.42E-19
9.05E-19 1.56E-18 1.56E-18 1.79E-18
-0.3750 0.0000 0.0000 1 2.37978E-16 kpt; spin; max resid(k); each band:
2.91E-20 7.02E-19 1.09E-18 4.22E-18 1.22E-18 1.81E-17 8.02E-18 1.45E-16
9.61E-17 2.38E-16 1.00E-16 7.59E-20
0.5000 0.5000 0.3750 1 2.98943E-15 kpt; spin; max resid(k); each band:
3.30E-20 9.53E-20 7.17E-19 1.16E-18 6.78E-18 2.29E-17 9.66E-18 8.70E-17
3.29E-17 2.99E-15 1.10E-18 1.71E-16
-0.3750 -0.3750 -0.3750 1 2.90260E-16 kpt; spin; max resid(k); each band:
7.17E-21 6.09E-21 4.38E-18 4.38E-18 3.27E-18 1.16E-17 1.16E-17 4.21E-17
3.66E-17 1.57E-18 1.56E-18 2.90E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.220000000000 0.220000000000 0.220000000000
rms dE/dt= 5.8434E-01; max dE/dt= 5.8434E-01; dE/dt below (all hartree)
1 0.584343843932 0.584343843932 0.584343843932
2 -0.584343843932 -0.584343843932 -0.584343843932
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.81493290122860 0.81493290122860 0.81493290122860
cartesian forces (hartree/bohr) at end:
1 -0.08347769199027 -0.08347769199027 -0.08347769199027
2 0.08347769199027 0.08347769199027 0.08347769199027
frms,max,avg= 8.3477692E-02 8.3477692E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -4.29259515266480 -4.29259515266480 -4.29259515266480
2 4.29259515266480 4.29259515266480 4.29259515266480
frms,max,avg= 4.2925952E+00 4.2925952E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t23_MPI4o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.37738 Average Vxc (hartree)= -0.47881
Eigenvalues (hartree) for nkpt= 30 k points:
kpt# 1, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.34090 0.14708 0.22437 0.31792 0.49283 0.62277 0.72444 0.77571
1.00452 1.07615 1.25227 1.29714
kpt# 2, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
-0.34093 0.16211 0.23399 0.27996 0.51401 0.60920 0.72212 0.76661
1.00558 1.09521 1.28100 1.28662
kpt# 3, nband= 12, wtk= 0.04688, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.21192 -0.06891 0.16520 0.26121 0.52028 0.63746 0.77528 0.84114
1.04434 1.12978 1.25158 1.31099
kpt# 4, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.26684 0.06704 0.15618 0.21003 0.47727 0.65567 0.75120 0.84692
1.00211 1.13988 1.35869 1.43617
kpt# 5, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.23436 0.01339 0.13444 0.19583 0.53202 0.67787 0.76548 0.83806
1.01504 1.10391 1.25718 1.40865
kpt# 6, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 0.1250 (reduced coord)
-0.26719 0.09865 0.12381 0.20339 0.50758 0.63223 0.72501 0.84189
1.03537 1.13230 1.40875 1.43959
kpt# 7, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.2500 (reduced coord)
-0.23455 0.02335 0.10648 0.21244 0.57055 0.66505 0.71731 0.82603
1.05851 1.10610 1.24633 1.44596
kpt# 8, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-0.21231 -0.06624 0.15246 0.26865 0.58766 0.59162 0.72607 0.84095
1.07568 1.14671 1.23164 1.33340
kpt# 9, nband= 12, wtk= 0.04688, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.30400 0.08342 0.18461 0.27915 0.54278 0.61024 0.75215 0.79449
1.02291 1.11077 1.15936 1.35827
kpt# 10, nband= 12, wtk= 0.04688, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.18153 -0.03361 0.07894 0.19792 0.51288 0.72914 0.80289 0.85337
0.96416 1.15612 1.18663 1.44399
kpt# 11, nband= 12, wtk= 0.04688, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.16565 -0.03034 0.11217 0.14431 0.46583 0.59497 0.84247 0.93773
1.00109 1.18750 1.36005 1.52300
kpt# 12, nband= 12, wtk= 0.04688, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.15098 -0.02666 0.07908 0.11382 0.53522 0.71043 0.77966 0.86120
1.02104 1.11111 1.32420 1.43424
kpt# 13, nband= 12, wtk= 0.02344, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-0.16665 -0.02039 0.08186 0.16219 0.51550 0.54824 0.81951 0.92339
1.05835 1.15045 1.44187 1.47716
kpt# 14, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.2500 (reduced coord)
-0.14962 -0.01274 0.02537 0.15195 0.60945 0.64071 0.74507 0.87086
1.02618 1.12778 1.34597 1.44010
kpt# 15, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-0.14787 -0.03322 0.05548 0.14268 0.54429 0.71273 0.77082 0.87852
0.96170 1.16095 1.30894 1.45175
kpt# 16, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 0.3750 (reduced coord)
-0.17801 -0.03934 0.05048 0.23021 0.59560 0.67505 0.72673 0.86370
0.98728 1.17770 1.21018 1.41133
kpt# 17, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.5000 (reduced coord)
-0.23303 0.00421 0.10249 0.24313 0.55536 0.67784 0.74513 0.83154
0.99245 1.14646 1.23894 1.39395
kpt# 18, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 -0.3750 (reduced coord)
-0.30372 0.07000 0.16320 0.33251 0.54019 0.61050 0.75338 0.79218
1.04525 1.09735 1.12715 1.34674
kpt# 19, nband= 12, wtk= 0.02344, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.37906 0.21185 0.31010 0.37738 0.50019 0.52704 0.67733 0.76220
1.00275 1.17427 1.18944 1.21943
kpt# 20, nband= 12, wtk= 0.02344, kpt= 0.5000 0.5000 0.1250 (reduced coord)
-0.16149 -0.04489 0.10587 0.15939 0.50673 0.55842 0.84162 0.92692
1.02775 1.16654 1.39098 1.47817
kpt# 21, nband= 12, wtk= 0.04688, kpt= -0.3750 0.5000 0.2500 (reduced coord)
-0.13073 -0.07766 0.07534 0.14868 0.60792 0.66091 0.75937 0.87184
0.97881 1.16583 1.28987 1.46178
kpt# 22, nband= 12, wtk= 0.02344, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-0.16229 -0.09213 0.09532 0.21922 0.59646 0.72276 0.73784 0.89225
0.91000 1.15864 1.20651 1.43541
kpt# 23, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.5000 (reduced coord)
-0.22986 -0.03103 0.14445 0.22681 0.60778 0.68313 0.71892 0.83843
0.97473 1.13354 1.22750 1.41330
kpt# 24, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.3750 -0.3750 (reduced coord)
-0.26599 0.03814 0.19448 0.19831 0.50490 0.63520 0.77297 0.83467
1.00014 1.14179 1.31023 1.45993
kpt# 25, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 -0.3750 (reduced coord)
-0.30309 0.03551 0.20911 0.30512 0.60130 0.63955 0.69298 0.81896
1.01137 1.05182 1.15999 1.35026
kpt# 26, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.2500 -0.2500 (reduced coord)
-0.34080 0.11249 0.26351 0.30958 0.52080 0.65989 0.67099 0.79130
0.98797 1.07749 1.19874 1.34680
kpt# 27, nband= 12, wtk= 0.00781, kpt= -0.1250 -0.1250 -0.1250 (reduced coord)
-0.37909 0.18461 0.35558 0.35558 0.53536 0.53536 0.63811 0.77523
1.00192 1.14441 1.14441 1.29532
kpt# 28, nband= 12, wtk= 0.02344, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.26941 -0.01275 0.20012 0.31862 0.52624 0.57884 0.75685 0.83114
1.05999 1.12835 1.21142 1.24167
kpt# 29, nband= 12, wtk= 0.02344, kpt= 0.5000 0.5000 0.3750 (reduced coord)
-0.19289 -0.12299 0.21375 0.23486 0.62195 0.67814 0.69525 0.88616
0.95869 1.17800 1.19557 1.28524
kpt# 30, nband= 12, wtk= 0.00781, kpt= -0.3750 -0.3750 -0.3750 (reduced coord)
-0.26558 -0.05400 0.26791 0.26791 0.63360 0.64942 0.64942 0.89352
0.98489 1.12553 1.12553 1.26139
Fermi (or HOMO) energy (eV) = 10.26893 Average Vxc (eV)= -13.02915
Eigenvalues ( eV ) for nkpt= 30 k points:
kpt# 1, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-9.27649 4.00224 6.10537 8.65091 13.41068 16.94636 19.71310 21.10803
27.33435 29.28359 34.07605 35.29694
kpt# 2, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
-9.27719 4.41134 6.36726 7.61812 13.98683 16.57725 19.64990 20.86048
27.36318 29.80207 34.85777 35.01078
kpt# 3, nband= 12, wtk= 0.04688, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-5.76671 -1.87505 4.49524 7.10784 14.15741 17.34619 21.09631 22.88861
28.41782 30.74276 34.05724 35.67381
kpt# 4, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-7.26121 1.82429 4.24979 5.71523 12.98727 17.84155 20.44129 23.04595
27.26890 31.01760 36.97188 39.08009
kpt# 5, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-6.37724 0.36429 3.65833 5.32873 14.47709 18.44575 20.82987 22.80490
27.62069 30.03883 34.20948 38.33131
kpt# 6, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 0.1250 (reduced coord)
-7.27069 2.68442 3.36905 5.53462 13.81191 17.20380 19.72852 22.90887
28.17378 30.81136 38.33404 39.17321
kpt# 7, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.2500 (reduced coord)
-6.38256 0.63552 2.89751 5.78082 15.52545 18.09703 19.51896 22.47754
28.80358 30.09852 33.91424 39.34656
kpt# 8, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-5.77711 -1.80254 4.14877 7.31021 15.99093 16.09883 19.75749 22.88332
29.27072 31.20367 33.51464 36.28366
kpt# 9, nband= 12, wtk= 0.04688, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-8.27235 2.27007 5.02351 7.59608 14.76980 16.60541 20.46717 21.61919
27.83466 30.22565 31.54775 36.96038
kpt# 10, nband= 12, wtk= 0.04688, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-4.93965 -0.91456 2.14815 5.38571 13.95626 19.84085 21.84779 23.22150
26.23618 31.45975 32.28994 39.29285
kpt# 11, nband= 12, wtk= 0.04688, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-4.50759 -0.82561 3.05236 3.92697 12.67597 16.19003 22.92466 25.51701
27.24114 32.31344 37.00888 41.44291
kpt# 12, nband= 12, wtk= 0.04688, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-4.10850 -0.72534 2.15189 3.09717 14.56414 19.33166 21.21555 23.43445
27.78391 30.23477 36.03340 39.02752
kpt# 13, nband= 12, wtk= 0.02344, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-4.53470 -0.55477 2.22743 4.41332 14.02738 14.91832 22.30013 25.12669
28.79911 31.30541 39.23540 40.19562
kpt# 14, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.2500 (reduced coord)
-4.07142 -0.34671 0.69049 4.13464 16.58411 17.43463 20.27432 23.69724
27.92372 30.68857 36.62576 39.18714
kpt# 15, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-4.02374 -0.90390 1.50972 3.88262 14.81077 19.39433 20.97508 23.90566
26.16913 31.59095 35.61800 39.50416
kpt# 16, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 0.3750 (reduced coord)
-4.84381 -1.07058 1.37371 6.26437 16.20710 18.36917 19.77533 23.50236
26.86532 32.04694 32.93057 38.40429
kpt# 17, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.5000 (reduced coord)
-6.34106 0.11447 2.78895 6.61580 15.11209 18.44494 20.27590 22.62731
27.00597 31.19664 33.71315 37.93134
kpt# 18, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 -0.3750 (reduced coord)
-8.26477 1.90489 4.44097 9.04807 14.69929 16.61258 20.50052 21.55624
28.44257 29.86046 30.67126 36.64659
kpt# 19, nband= 12, wtk= 0.02344, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-10.31488 5.76470 8.43820 10.26893 13.61097 14.34162 18.43101 20.74059
27.28621 31.95363 32.36630 33.18235
kpt# 20, nband= 12, wtk= 0.02344, kpt= 0.5000 0.5000 0.1250 (reduced coord)
-4.39439 -1.22160 2.88074 4.33717 13.78882 15.19527 22.90168 25.22268
27.96647 31.74327 37.85057 40.22300
kpt# 21, nband= 12, wtk= 0.04688, kpt= -0.3750 0.5000 0.2500 (reduced coord)
-3.55740 -2.11330 2.05019 4.04592 16.54239 17.98439 20.66340 23.72408
26.63473 31.72394 35.09906 39.77696
kpt# 22, nband= 12, wtk= 0.02344, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-4.41624 -2.50707 2.59370 5.96529 16.23060 19.66720 20.07768 24.27938
24.76223 31.52809 32.83078 39.05953
kpt# 23, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.5000 (reduced coord)
-6.25470 -0.84435 3.93069 6.17171 16.53865 18.58882 19.56293 22.81480
26.52373 30.84526 33.40191 38.45798
kpt# 24, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.3750 -0.3750 (reduced coord)
-7.23799 1.03782 5.29207 5.39624 13.73896 17.28472 21.03348 22.71253
27.21513 31.06961 35.65304 39.72672
kpt# 25, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 -0.3750 (reduced coord)
-8.24761 0.96617 5.69026 8.30282 16.36212 17.40293 18.85706 22.28495
27.52084 28.62152 31.56492 36.74240
kpt# 26, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.2500 -0.2500 (reduced coord)
-9.27376 3.06091 7.17054 8.42420 14.17175 17.95643 18.25844 21.53242
26.88401 29.31990 32.61943 36.64819
kpt# 27, nband= 12, wtk= 0.00781, kpt= -0.1250 -0.1250 -0.1250 (reduced coord)
-10.31562 5.02339 9.67573 9.67573 14.56776 14.56776 17.36372 21.09519
27.26364 31.14087 31.14087 35.24737
kpt# 28, nband= 12, wtk= 0.02344, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-7.33091 -0.34681 5.44542 8.66999 14.31959 15.75095 20.59505 22.61641
28.84384 30.70409 32.96446 33.78744
kpt# 29, nband= 12, wtk= 0.02344, kpt= 0.5000 0.5000 0.3750 (reduced coord)
-5.24885 -3.34664 5.81650 6.39088 16.92415 18.45308 18.91867 24.11357
26.08730 32.05507 32.53312 34.97329
kpt# 30, nband= 12, wtk= 0.00781, kpt= -0.3750 -0.3750 -0.3750 (reduced coord)
-7.22680 -1.46933 7.29016 7.29016 17.24122 17.67161 17.67161 24.31394
26.80026 30.62714 30.62714 34.32410
Total charge density [el/Bohr^3]
, Maximum= 3.1303E-01 at reduced coord. 0.1389 0.1389 0.1389
,Next maximum= 3.1266E-01 at reduced coord. 0.1389 0.1389 0.1667
, Minimum= 1.1689E-02 at reduced coord. 0.7500 0.7500 0.2222
,Next minimum= 1.1689E-02 at reduced coord. 0.7500 0.7222 0.2500
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 6.67626977903133E+00
Hartree energy = 1.04320563935888E+00
XC energy = -3.72945040748845E+00
Ewald energy = -1.22408856604630E+01
PspCore energy = 5.49532697036698E-01
Loc. psp. energy= -5.54286639111552E+00
Spherical terms = 1.76739808679785E+00
>>>>>>>>> Etotal= -1.14767962568422E+01
"Double-counting" decomposition of free energy:
Band energy = 2.85648242083263E-01
Ewald energy = -1.22408856604630E+01
PspCore energy = 5.49532697036698E-01
Dble-C XC-energy= -1.98950500457514E-01
Spherical terms = 1.27860173274686E-01
>>>> Etotal (DC)= -1.14767950485258E+01
>Total energy in eV = -3.12299508427944E+02
>Total DC energy in eV = -3.12299475547984E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.20243126E-03 sigma(3 2)= -1.36496552E-04
sigma(2 2)= 1.20243126E-03 sigma(3 1)= -1.36496552E-04
sigma(3 3)= 1.20243126E-03 sigma(2 1)= -1.36496552E-04
-Cartesian components of stress tensor (GPa) [Pressure= -3.5377E+01 GPa]
- sigma(1 1)= 3.53767430E+01 sigma(3 2)= -4.01586652E+00
- sigma(2 2)= 3.53767430E+01 sigma(3 1)= -4.01586652E+00
- sigma(3 3)= 3.53767430E+01 sigma(2 1)= -4.01586652E+00
================================================================================
== DATASET 4 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 16.000 => boxcut(ratio)= 2.02582
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 65.260241 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 67 for ikpt= 1 by node 0
P newkpt: treating 12 bands with npw= 66 for ikpt= 2 by node 0
P newkpt: treating 12 bands with npw= 64 for ikpt= 3 by node 0
P newkpt: treating 12 bands with npw= 64 for ikpt= 4 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 5 by node 0
P newkpt: treating 12 bands with npw= 64 for ikpt= 6 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 7 by node 0
P newkpt: treating 12 bands with npw= 64 for ikpt= 8 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 9 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 10 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 11 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 12 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 13 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 14 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 15 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 16 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 17 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 18 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 19 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 20 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 21 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 22 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 23 by node 0
P newkpt: treating 12 bands with npw= 64 for ikpt= 24 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 25 by node 0
P newkpt: treating 12 bands with npw= 67 for ikpt= 26 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 27 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 28 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 29 by node 0
P newkpt: treating 12 bands with npw= 65 for ikpt= 30 by node 0
setup2: Arith. and geom. avg. npw (full set) are 65.000 64.996
================================================================================
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.497390653133 -1.150E+01 6.918E-03 1.608E+01 7.727E-02 7.727E-02
ETOT 2 -11.478321725070 1.907E-02 5.753E-05 1.195E+00 4.886E-03 8.215E-02
ETOT 3 -11.476803802069 1.518E-03 2.018E-05 1.267E-02 1.478E-03 8.363E-02
ETOT 4 -11.476795031581 8.770E-06 8.968E-07 1.258E-04 1.478E-04 8.348E-02
ETOT 5 -11.476795049984 -1.840E-08 9.066E-08 2.470E-06 7.593E-06 8.348E-02
ETOT 6 -11.476795048507 1.477E-09 9.843E-09 2.378E-08 1.245E-06 8.348E-02
ETOT 7 -11.476795048526 -1.891E-11 1.132E-09 1.041E-10 1.928E-07 8.348E-02
ETOT 8 -11.476795048526 -4.086E-14 1.250E-10 7.278E-12 1.456E-08 8.348E-02
At SCF step 8, etot is converged :
for the second time, diff in etot= 4.086E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.20243125E-03 sigma(3 2)= -1.36496552E-04
sigma(2 2)= 1.20243125E-03 sigma(3 1)= -1.36496552E-04
sigma(3 3)= 1.20243125E-03 sigma(2 1)= -1.36496552E-04
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.224325319271436
Compensation charge over fine fft grid = 0.224327704312063
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.49094 0.59230 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004
0.59230 0.71156 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003
0.00002 0.00001 -0.08608 -0.00011 -0.00011 -0.08640 -0.00013 -0.00013
0.00002 0.00001 -0.00011 -0.08608 -0.00011 -0.00013 -0.08640 -0.00013
0.00002 0.00001 -0.00011 -0.00011 -0.08608 -0.00013 -0.00013 -0.08640
0.00004 0.00003 -0.08640 -0.00013 -0.00013 -0.08251 -0.00015 -0.00015
0.00004 0.00003 -0.00013 -0.08640 -0.00013 -0.00015 -0.08251 -0.00015
0.00004 0.00003 -0.00013 -0.00013 -0.08640 -0.00015 -0.00015 -0.08251
Atom # 2
0.49094 0.59230 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004
0.59230 0.71156 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003
-0.00002 -0.00001 -0.08608 -0.00011 -0.00011 -0.08640 -0.00013 -0.00013
-0.00002 -0.00001 -0.00011 -0.08608 -0.00011 -0.00013 -0.08640 -0.00013
-0.00002 -0.00001 -0.00011 -0.00011 -0.08608 -0.00013 -0.00013 -0.08640
-0.00004 -0.00003 -0.08640 -0.00013 -0.00013 -0.08251 -0.00015 -0.00015
-0.00004 -0.00003 -0.00013 -0.08640 -0.00013 -0.00015 -0.08251 -0.00015
-0.00004 -0.00003 -0.00013 -0.00013 -0.08640 -0.00015 -0.00015 -0.08251
Total pseudopotential strength Dij (eV):
Atom # 1
13.35909 16.11733 0.00056 0.00056 0.00056 0.00099 0.00099 0.00099
16.11733 19.36265 0.00039 0.00039 0.00039 0.00086 0.00086 0.00086
0.00056 0.00039 -2.34244 -0.00286 -0.00286 -2.35097 -0.00343 -0.00343
0.00056 0.00039 -0.00286 -2.34244 -0.00286 -0.00343 -2.35097 -0.00343
0.00056 0.00039 -0.00286 -0.00286 -2.34244 -0.00343 -0.00343 -2.35097
0.00099 0.00086 -2.35097 -0.00343 -0.00343 -2.24519 -0.00409 -0.00409
0.00099 0.00086 -0.00343 -2.35097 -0.00343 -0.00409 -2.24519 -0.00409
0.00099 0.00086 -0.00343 -0.00343 -2.35097 -0.00409 -0.00409 -2.24519
Atom # 2
13.35909 16.11733 -0.00056 -0.00056 -0.00056 -0.00099 -0.00099 -0.00099
16.11733 19.36265 -0.00039 -0.00039 -0.00039 -0.00086 -0.00086 -0.00086
-0.00056 -0.00039 -2.34244 -0.00286 -0.00286 -2.35097 -0.00343 -0.00343
-0.00056 -0.00039 -0.00286 -2.34244 -0.00286 -0.00343 -2.35097 -0.00343
-0.00056 -0.00039 -0.00286 -0.00286 -2.34244 -0.00343 -0.00343 -2.35097
-0.00099 -0.00086 -2.35097 -0.00343 -0.00343 -2.24519 -0.00409 -0.00409
-0.00099 -0.00086 -0.00343 -2.35097 -0.00343 -0.00409 -2.24519 -0.00409
-0.00099 -0.00086 -0.00343 -0.00343 -2.35097 -0.00409 -0.00409 -2.24519
Augmentation waves occupancies Rhoij:
Atom # 1
1.76319 -0.15331 -0.16988 -0.16988 -0.16988 0.08308 0.08308 0.08308
-0.15331 0.05159 0.03554 0.03554 0.03554 -0.01235 -0.01235 -0.01235
-0.16988 0.03554 1.83541 0.23693 0.23693 -0.40359 -0.10479 -0.10479
-0.16988 0.03554 0.23693 1.83541 0.23693 -0.10479 -0.40359 -0.10479
-0.16988 0.03554 0.23693 0.23693 1.83541 -0.10479 -0.10479 -0.40359
0.08308 -0.01235 -0.40359 -0.10479 -0.10479 0.14153 0.03322 0.03322
0.08308 -0.01235 -0.10479 -0.40359 -0.10479 0.03322 0.14153 0.03322
0.08308 -0.01235 -0.10479 -0.10479 -0.40359 0.03322 0.03322 0.14153
Atom # 2
1.76319 -0.15331 0.16988 0.16988 0.16988 -0.08308 -0.08308 -0.08308
-0.15331 0.05159 -0.03554 -0.03554 -0.03554 0.01235 0.01235 0.01235
0.16988 -0.03554 1.83541 0.23693 0.23693 -0.40359 -0.10479 -0.10479
0.16988 -0.03554 0.23693 1.83541 0.23693 -0.10479 -0.40359 -0.10479
0.16988 -0.03554 0.23693 0.23693 1.83541 -0.10479 -0.10479 -0.40359
-0.08308 0.01235 -0.40359 -0.10479 -0.10479 0.14153 0.03322 0.03322
-0.08308 0.01235 -0.10479 -0.40359 -0.10479 0.03322 0.14153 0.03322
-0.08308 0.01235 -0.10479 -0.10479 -0.40359 0.03322 0.03322 0.14153
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.4737E-13; max= 1.2502E-10
-0.1250 -0.2500 0.0000 1 1.32009E-16 kpt; spin; max resid(k); each band:
8.18E-21 5.13E-17 1.01E-17 1.46E-17 2.60E-17 1.32E-16 4.89E-17 1.98E-17
7.22E-18 1.16E-17 8.69E-18 1.42E-17
-0.1250 -0.1250 0.1250 1 2.98332E-17 kpt; spin; max resid(k); each band:
6.31E-21 1.54E-17 9.10E-19 1.18E-17 2.98E-17 3.32E-18 2.63E-17 3.06E-18
5.10E-18 2.08E-17 4.26E-18 8.56E-18
-0.1250 0.5000 0.0000 1 1.64390E-16 kpt; spin; max resid(k); each band:
3.39E-20 4.62E-19 7.23E-18 3.68E-18 1.33E-17 3.25E-17 2.17E-17 1.64E-16
1.24E-16 7.62E-17 6.16E-17 3.15E-17
-0.2500 -0.3750 0.0000 1 5.27483E-16 kpt; spin; max resid(k); each band:
3.33E-20 2.28E-17 3.00E-18 1.10E-17 4.25E-18 2.21E-17 4.26E-17 4.05E-17
3.95E-17 2.98E-17 3.65E-18 5.27E-16
-0.1250 -0.3750 0.1250 1 1.99015E-16 kpt; spin; max resid(k); each band:
3.80E-20 2.15E-17 5.39E-18 1.91E-18 2.67E-17 1.99E-16 4.52E-17 3.48E-17
1.58E-16 3.78E-17 7.83E-17 4.71E-18
-0.2500 -0.2500 0.1250 1 3.05132E-15 kpt; spin; max resid(k); each band:
8.32E-21 3.71E-17 1.09E-17 9.15E-19 5.51E-18 4.53E-19 4.16E-18 3.17E-17
4.67E-17 1.29E-17 2.51E-17 3.05E-15
-0.1250 -0.2500 0.2500 1 3.50729E-16 kpt; spin; max resid(k); each band:
4.06E-20 5.12E-17 6.83E-18 2.13E-17 1.36E-17 8.71E-17 4.50E-17 1.25E-17
7.64E-17 3.51E-16 1.47E-16 2.48E-17
-0.1250 -0.1250 0.3750 1 3.14365E-16 kpt; spin; max resid(k); each band:
1.97E-20 1.99E-19 2.03E-18 1.33E-17 9.36E-19 6.02E-18 2.57E-18 2.62E-17
8.59E-18 3.14E-16 1.68E-17 1.82E-17
-0.1250 0.2500 0.0000 1 6.90515E-17 kpt; spin; max resid(k); each band:
2.37E-20 3.24E-17 1.16E-17 6.86E-18 4.21E-17 6.91E-17 3.61E-17 1.52E-17
3.30E-17 4.04E-18 2.12E-17 1.57E-17
-0.2500 0.3750 0.0000 1 2.24017E-16 kpt; spin; max resid(k); each band:
7.50E-20 2.05E-17 2.37E-18 3.08E-18 1.67E-17 2.24E-16 8.77E-17 2.60E-17
1.46E-17 1.71E-16 1.97E-16 1.25E-17
-0.3750 0.5000 0.0000 1 1.25021E-10 kpt; spin; max resid(k); each band:
9.85E-20 1.41E-18 9.87E-19 1.43E-18 9.24E-19 9.63E-19 1.13E-17 7.32E-17
2.43E-17 1.23E-16 1.67E-17 1.25E-10
-0.2500 0.5000 0.1250 1 1.80361E-16 kpt; spin; max resid(k); each band:
3.41E-19 9.63E-18 1.18E-18 7.12E-19 9.90E-18 5.41E-17 2.10E-17 2.19E-17
6.53E-17 1.80E-16 7.37E-17 2.53E-17
-0.3750 -0.3750 0.1250 1 1.13078E-14 kpt; spin; max resid(k); each band:
4.13E-20 2.75E-17 3.73E-18 2.70E-19 1.41E-18 4.72E-19 7.89E-18 7.51E-17
4.54E-17 3.60E-17 1.23E-16 1.13E-14
-0.2500 -0.3750 0.2500 1 7.18973E-17 kpt; spin; max resid(k); each band:
5.88E-19 8.32E-18 1.33E-18 4.79E-18 3.46E-17 9.15E-18 8.20E-18 1.31E-17
4.03E-17 7.19E-17 1.86E-17 2.09E-17
-0.1250 -0.3750 0.3750 1 2.37013E-16 kpt; spin; max resid(k); each band:
5.23E-19 8.75E-18 1.02E-18 5.74E-18 1.39E-17 2.14E-16 4.46E-17 1.58E-17
4.72E-17 2.37E-16 4.72E-17 4.08E-17
-0.2500 -0.2500 0.3750 1 8.16485E-16 kpt; spin; max resid(k); each band:
2.16E-19 2.69E-18 3.51E-19 4.69E-18 8.59E-17 1.83E-17 1.64E-17 1.74E-17
8.30E-18 8.16E-16 3.38E-18 4.43E-18
-0.1250 -0.2500 0.5000 1 3.52753E-16 kpt; spin; max resid(k); each band:
6.81E-20 2.67E-18 5.79E-19 1.20E-17 1.56E-17 2.70E-16 5.09E-17 8.77E-17
5.80E-17 3.53E-16 1.07E-16 7.60E-18
-0.1250 -0.1250 -0.3750 1 1.16578E-16 kpt; spin; max resid(k); each band:
3.16E-20 5.03E-18 2.54E-18 3.43E-17 1.19E-17 4.29E-17 8.49E-18 6.90E-17
1.17E-16 1.03E-17 2.91E-17 2.66E-17
-0.1250 0.0000 0.0000 1 1.77388E-16 kpt; spin; max resid(k); each band:
1.37E-21 8.62E-17 4.84E-17 1.77E-16 1.39E-17 2.64E-17 1.12E-17 9.65E-19
1.27E-17 3.55E-17 1.02E-17 1.08E-17
0.5000 0.5000 0.1250 1 3.29523E-16 kpt; spin; max resid(k); each band:
1.11E-19 3.50E-20 1.59E-18 3.50E-20 2.51E-19 5.89E-19 2.14E-18 1.55E-17
1.73E-17 3.30E-16 2.16E-17 2.31E-16
-0.3750 0.5000 0.2500 1 2.48184E-16 kpt; spin; max resid(k); each band:
7.95E-19 2.15E-19 5.67E-19 9.15E-19 5.53E-18 1.33E-16 5.75E-17 2.31E-17
2.23E-17 2.12E-16 3.42E-17 2.48E-16
-0.3750 -0.3750 0.3750 1 6.28498E-16 kpt; spin; max resid(k); each band:
2.47E-19 8.20E-20 7.06E-19 6.61E-19 3.43E-17 3.05E-18 2.59E-17 6.50E-18
3.50E-17 8.51E-19 6.28E-16 8.86E-19
-0.2500 -0.3750 0.5000 1 6.93445E-16 kpt; spin; max resid(k); each band:
3.28E-20 3.44E-19 1.18E-18 2.93E-18 1.56E-17 2.00E-16 8.32E-17 2.21E-17
1.16E-17 6.93E-16 3.92E-16 1.08E-17
-0.1250 -0.3750 -0.3750 1 8.33195E-16 kpt; spin; max resid(k); each band:
1.30E-20 8.49E-19 2.23E-19 6.33E-18 2.46E-18 6.93E-18 6.66E-18 2.29E-17
6.68E-17 8.33E-16 2.32E-18 1.35E-16
-0.2500 -0.2500 -0.3750 1 1.94453E-16 kpt; spin; max resid(k); each band:
8.33E-21 3.49E-19 1.92E-18 1.63E-17 4.76E-18 1.94E-16 4.80E-17 1.52E-17
1.23E-16 5.25E-18 6.82E-17 1.71E-17
-0.1250 -0.2500 -0.2500 1 3.32783E-17 kpt; spin; max resid(k); each band:
6.52E-21 8.25E-19 1.17E-18 3.24E-17 2.15E-17 1.94E-18 7.38E-18 2.43E-17
1.65E-18 3.33E-17 1.81E-19 1.94E-17
-0.1250 -0.1250 -0.1250 1 6.71943E-17 kpt; spin; max resid(k); each band:
6.00E-22 1.83E-18 5.51E-17 5.51E-17 3.56E-18 3.56E-18 6.72E-17 5.64E-18
1.07E-17 1.56E-18 1.56E-18 1.87E-18
-0.3750 0.0000 0.0000 1 2.37947E-16 kpt; spin; max resid(k); each band:
2.91E-20 7.02E-19 1.09E-18 4.22E-18 1.22E-18 1.80E-17 8.02E-18 1.45E-16
9.61E-17 2.38E-16 1.00E-16 7.58E-20
0.5000 0.5000 0.3750 1 2.98923E-15 kpt; spin; max resid(k); each band:
3.30E-20 9.53E-20 7.16E-19 1.16E-18 6.78E-18 2.29E-17 9.66E-18 8.69E-17
3.29E-17 2.99E-15 1.10E-18 1.71E-16
-0.3750 -0.3750 -0.3750 1 2.90262E-16 kpt; spin; max resid(k); each band:
7.17E-21 6.09E-21 4.38E-18 4.38E-18 3.26E-18 1.16E-17 1.16E-17 4.21E-17
3.66E-17 1.57E-18 1.56E-18 2.90E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.220000000000 0.220000000000 0.220000000000
rms dE/dt= 5.8434E-01; max dE/dt= 5.8434E-01; dE/dt below (all hartree)
1 0.584343843998 0.584343843998 0.584343843998
2 -0.584343843998 -0.584343843998 -0.584343843998
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.81493290122860 0.81493290122860 0.81493290122860
cartesian forces (hartree/bohr) at end:
1 -0.08347769199974 -0.08347769199974 -0.08347769199974
2 0.08347769199974 0.08347769199974 0.08347769199974
frms,max,avg= 8.3477692E-02 8.3477692E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -4.29259515315173 -4.29259515315173 -4.29259515315173
2 4.29259515315173 4.29259515315173 4.29259515315173
frms,max,avg= 4.2925952E+00 4.2925952E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t23_MPI4o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.38269 Average Vxc (hartree)= -0.47881
Eigenvalues (hartree) for nkpt= 30 k points:
kpt# 1, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.34090 0.14708 0.22437 0.31792 0.49283 0.62277 0.72444 0.77571
1.00452 1.07615 1.25227 1.29714
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
-0.34093 0.16211 0.23399 0.27996 0.51401 0.60920 0.72212 0.76661
1.00558 1.09521 1.28100 1.28662
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.04688, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.21192 -0.06891 0.16520 0.26121 0.52028 0.63746 0.77528 0.84114
1.04434 1.12978 1.25158 1.31099
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.26684 0.06704 0.15618 0.21003 0.47727 0.65567 0.75120 0.84692
1.00211 1.13988 1.35869 1.43617
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.23436 0.01339 0.13444 0.19583 0.53202 0.67787 0.76548 0.83806
1.01504 1.10391 1.25718 1.40865
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 0.1250 (reduced coord)
-0.26719 0.09865 0.12381 0.20339 0.50758 0.63223 0.72501 0.84189
1.03537 1.13230 1.40875 1.43959
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.2500 (reduced coord)
-0.23455 0.02335 0.10648 0.21244 0.57055 0.66505 0.71731 0.82603
1.05851 1.10610 1.24633 1.44596
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-0.21231 -0.06624 0.15246 0.26865 0.58766 0.59162 0.72607 0.84095
1.07568 1.14671 1.23164 1.33340
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 9, nband= 12, wtk= 0.04688, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.30400 0.08342 0.18461 0.27915 0.54278 0.61024 0.75215 0.79449
1.02291 1.11077 1.15936 1.35827
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 12, wtk= 0.04688, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.18153 -0.03361 0.07894 0.19792 0.51288 0.72914 0.80289 0.85337
0.96416 1.15612 1.18663 1.44399
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 11, nband= 12, wtk= 0.04688, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.16565 -0.03034 0.11217 0.14431 0.46583 0.59497 0.84247 0.93773
1.00109 1.18750 1.36005 1.52300
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 12, nband= 12, wtk= 0.04688, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.15098 -0.02666 0.07908 0.11382 0.53522 0.71043 0.77966 0.86120
1.02104 1.11111 1.32420 1.43424
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 13, nband= 12, wtk= 0.02344, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-0.16665 -0.02039 0.08186 0.16219 0.51550 0.54824 0.81951 0.92339
1.05835 1.15045 1.44187 1.47716
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 14, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.2500 (reduced coord)
-0.14962 -0.01274 0.02537 0.15195 0.60945 0.64071 0.74507 0.87086
1.02618 1.12778 1.34597 1.44010
occupation numbers for kpt# 14
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 15, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-0.14787 -0.03322 0.05548 0.14268 0.54429 0.71273 0.77082 0.87852
0.96170 1.16095 1.30894 1.45175
occupation numbers for kpt# 15
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 16, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 0.3750 (reduced coord)
-0.17801 -0.03934 0.05048 0.23021 0.59560 0.67505 0.72673 0.86370
0.98728 1.17770 1.21018 1.41133
occupation numbers for kpt# 16
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 17, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.5000 (reduced coord)
-0.23303 0.00421 0.10249 0.24313 0.55536 0.67784 0.74513 0.83154
0.99245 1.14646 1.23894 1.39395
occupation numbers for kpt# 17
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 18, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 -0.3750 (reduced coord)
-0.30372 0.07000 0.16320 0.33251 0.54019 0.61050 0.75338 0.79218
1.04525 1.09735 1.12715 1.34674
occupation numbers for kpt# 18
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 19, nband= 12, wtk= 0.02344, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.37906 0.21185 0.31010 0.37738 0.50019 0.52704 0.67733 0.76220
1.00275 1.17427 1.18944 1.21943
occupation numbers for kpt# 19
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 20, nband= 12, wtk= 0.02344, kpt= 0.5000 0.5000 0.1250 (reduced coord)
-0.16149 -0.04489 0.10587 0.15939 0.50673 0.55842 0.84162 0.92692
1.02775 1.16654 1.39098 1.47817
occupation numbers for kpt# 20
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 21, nband= 12, wtk= 0.04688, kpt= -0.3750 0.5000 0.2500 (reduced coord)
-0.13073 -0.07766 0.07534 0.14868 0.60792 0.66091 0.75937 0.87184
0.97881 1.16583 1.28987 1.46178
occupation numbers for kpt# 21
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 22, nband= 12, wtk= 0.02344, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-0.16229 -0.09213 0.09532 0.21922 0.59646 0.72276 0.73784 0.89225
0.91000 1.15864 1.20651 1.43541
occupation numbers for kpt# 22
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 23, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.5000 (reduced coord)
-0.22986 -0.03103 0.14445 0.22681 0.60778 0.68313 0.71892 0.83843
0.97473 1.13354 1.22750 1.41330
occupation numbers for kpt# 23
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 24, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.3750 -0.3750 (reduced coord)
-0.26599 0.03814 0.19448 0.19831 0.50490 0.63520 0.77297 0.83467
1.00014 1.14179 1.31023 1.45993
occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 25, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 -0.3750 (reduced coord)
-0.30309 0.03551 0.20911 0.30512 0.60130 0.63955 0.69298 0.81896
1.01137 1.05182 1.15999 1.35026
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 26, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.2500 -0.2500 (reduced coord)
-0.34080 0.11249 0.26351 0.30958 0.52080 0.65989 0.67099 0.79130
0.98797 1.07749 1.19874 1.34680
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 27, nband= 12, wtk= 0.00781, kpt= -0.1250 -0.1250 -0.1250 (reduced coord)
-0.37909 0.18461 0.35558 0.35558 0.53536 0.53536 0.63811 0.77523
1.00192 1.14441 1.14441 1.29532
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 28, nband= 12, wtk= 0.02344, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.26941 -0.01275 0.20012 0.31862 0.52624 0.57884 0.75685 0.83114
1.05999 1.12835 1.21142 1.24167
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 29, nband= 12, wtk= 0.02344, kpt= 0.5000 0.5000 0.3750 (reduced coord)
-0.19289 -0.12299 0.21375 0.23486 0.62195 0.67814 0.69525 0.88616
0.95869 1.17800 1.19557 1.28524
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 30, nband= 12, wtk= 0.00781, kpt= -0.3750 -0.3750 -0.3750 (reduced coord)
-0.26558 -0.05400 0.26791 0.26791 0.63360 0.64942 0.64942 0.89352
0.98489 1.12553 1.12553 1.26139
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 10.41363 Average Vxc (eV)= -13.02915
Eigenvalues ( eV ) for nkpt= 30 k points:
kpt# 1, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-9.27649 4.00224 6.10537 8.65091 13.41068 16.94636 19.71310 21.10803
27.33435 29.28359 34.07605 35.29694
kpt# 2, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
-9.27719 4.41134 6.36726 7.61812 13.98683 16.57725 19.64990 20.86048
27.36318 29.80207 34.85777 35.01078
kpt# 3, nband= 12, wtk= 0.04688, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-5.76671 -1.87505 4.49524 7.10784 14.15741 17.34619 21.09631 22.88861
28.41782 30.74276 34.05724 35.67381
kpt# 4, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-7.26121 1.82429 4.24979 5.71523 12.98727 17.84155 20.44129 23.04595
27.26890 31.01760 36.97188 39.08009
kpt# 5, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-6.37724 0.36429 3.65833 5.32873 14.47709 18.44575 20.82987 22.80490
27.62069 30.03883 34.20948 38.33131
kpt# 6, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 0.1250 (reduced coord)
-7.27069 2.68442 3.36905 5.53462 13.81191 17.20380 19.72852 22.90887
28.17378 30.81136 38.33404 39.17321
kpt# 7, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.2500 (reduced coord)
-6.38256 0.63552 2.89751 5.78082 15.52545 18.09703 19.51896 22.47754
28.80358 30.09852 33.91424 39.34656
kpt# 8, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-5.77711 -1.80254 4.14877 7.31021 15.99093 16.09883 19.75749 22.88332
29.27072 31.20367 33.51464 36.28366
kpt# 9, nband= 12, wtk= 0.04688, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-8.27235 2.27007 5.02351 7.59608 14.76980 16.60541 20.46717 21.61919
27.83466 30.22565 31.54775 36.96038
kpt# 10, nband= 12, wtk= 0.04688, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-4.93965 -0.91456 2.14815 5.38571 13.95626 19.84085 21.84779 23.22150
26.23618 31.45975 32.28994 39.29285
kpt# 11, nband= 12, wtk= 0.04688, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-4.50759 -0.82561 3.05236 3.92697 12.67597 16.19003 22.92466 25.51701
27.24114 32.31344 37.00888 41.44291
kpt# 12, nband= 12, wtk= 0.04688, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-4.10850 -0.72534 2.15189 3.09717 14.56414 19.33166 21.21555 23.43445
27.78391 30.23477 36.03340 39.02752
kpt# 13, nband= 12, wtk= 0.02344, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-4.53470 -0.55477 2.22743 4.41332 14.02738 14.91832 22.30013 25.12669
28.79911 31.30541 39.23540 40.19562
kpt# 14, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.2500 (reduced coord)
-4.07142 -0.34671 0.69049 4.13464 16.58411 17.43463 20.27432 23.69724
27.92372 30.68857 36.62576 39.18714
kpt# 15, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-4.02374 -0.90390 1.50972 3.88262 14.81077 19.39433 20.97508 23.90566
26.16913 31.59095 35.61800 39.50416
kpt# 16, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 0.3750 (reduced coord)
-4.84381 -1.07058 1.37371 6.26437 16.20710 18.36917 19.77533 23.50236
26.86532 32.04694 32.93057 38.40429
kpt# 17, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.5000 (reduced coord)
-6.34106 0.11447 2.78895 6.61580 15.11209 18.44494 20.27590 22.62731
27.00597 31.19664 33.71315 37.93134
kpt# 18, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 -0.3750 (reduced coord)
-8.26477 1.90489 4.44097 9.04807 14.69929 16.61258 20.50052 21.55624
28.44257 29.86046 30.67126 36.64659
kpt# 19, nband= 12, wtk= 0.02344, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-10.31488 5.76470 8.43820 10.26893 13.61097 14.34162 18.43101 20.74059
27.28621 31.95363 32.36630 33.18235
kpt# 20, nband= 12, wtk= 0.02344, kpt= 0.5000 0.5000 0.1250 (reduced coord)
-4.39439 -1.22160 2.88074 4.33717 13.78882 15.19527 22.90168 25.22268
27.96647 31.74327 37.85057 40.22300
kpt# 21, nband= 12, wtk= 0.04688, kpt= -0.3750 0.5000 0.2500 (reduced coord)
-3.55740 -2.11330 2.05019 4.04592 16.54239 17.98439 20.66340 23.72408
26.63473 31.72394 35.09906 39.77696
kpt# 22, nband= 12, wtk= 0.02344, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-4.41624 -2.50707 2.59370 5.96529 16.23060 19.66720 20.07768 24.27938
24.76223 31.52809 32.83078 39.05953
kpt# 23, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.5000 (reduced coord)
-6.25470 -0.84435 3.93069 6.17171 16.53865 18.58882 19.56293 22.81480
26.52373 30.84526 33.40191 38.45798
kpt# 24, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.3750 -0.3750 (reduced coord)
-7.23799 1.03782 5.29207 5.39624 13.73896 17.28472 21.03348 22.71253
27.21513 31.06961 35.65304 39.72672
kpt# 25, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 -0.3750 (reduced coord)
-8.24761 0.96617 5.69026 8.30282 16.36212 17.40293 18.85706 22.28495
27.52084 28.62152 31.56492 36.74240
kpt# 26, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.2500 -0.2500 (reduced coord)
-9.27376 3.06091 7.17054 8.42420 14.17175 17.95643 18.25844 21.53242
26.88401 29.31990 32.61943 36.64819
kpt# 27, nband= 12, wtk= 0.00781, kpt= -0.1250 -0.1250 -0.1250 (reduced coord)
-10.31562 5.02339 9.67573 9.67573 14.56776 14.56776 17.36372 21.09519
27.26364 31.14087 31.14087 35.24737
kpt# 28, nband= 12, wtk= 0.02344, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-7.33091 -0.34681 5.44542 8.66999 14.31959 15.75095 20.59505 22.61641
28.84384 30.70409 32.96446 33.78744
kpt# 29, nband= 12, wtk= 0.02344, kpt= 0.5000 0.5000 0.3750 (reduced coord)
-5.24885 -3.34664 5.81650 6.39088 16.92415 18.45308 18.91867 24.11357
26.08730 32.05507 32.53312 34.97329
kpt# 30, nband= 12, wtk= 0.00781, kpt= -0.3750 -0.3750 -0.3750 (reduced coord)
-7.22680 -1.46933 7.29016 7.29016 17.24122 17.67161 17.67161 24.31394
26.80026 30.62714 30.62714 34.32410
Total charge density [el/Bohr^3]
, Maximum= 3.1303E-01 at reduced coord. 0.1389 0.1389 0.1389
,Next maximum= 3.1266E-01 at reduced coord. 0.1389 0.1389 0.1667
, Minimum= 1.1689E-02 at reduced coord. 0.7500 0.7500 0.2222
,Next minimum= 1.1689E-02 at reduced coord. 0.7500 0.7222 0.2500
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 6.67626977906287E+00
Hartree energy = 1.04320563928783E+00
XC energy = -3.72945040746318E+00
Ewald energy = -1.22408856604630E+01
PspCore energy = 5.49532697036698E-01
Loc. psp. energy= -5.54286639095809E+00
Spherical terms = 1.76739808685654E+00
>>>>> Internal E= -1.14767962566403E+01
-kT*entropy = -7.22377001108472E-18
>>>>>>>>> Etotal= -1.14767962566403E+01
"Double-counting" decomposition of free energy:
Band energy = 2.85648242022559E-01
Ewald energy = -1.22408856604630E+01
PspCore energy = 5.49532697036698E-01
Dble-C XC-energy= -1.98950500394453E-01
Spherical terms = 1.27860173272363E-01
>>>>> Internal E= -1.14767950485258E+01
-kT*entropy = -7.22377001108472E-18
>>>> Etotal (DC)= -1.14767950485258E+01
>Total energy in eV = -3.12299508422451E+02
>Total DC energy in eV = -3.12299475547983E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.20243125E-03 sigma(3 2)= -1.36496552E-04
sigma(2 2)= 1.20243125E-03 sigma(3 1)= -1.36496552E-04
sigma(3 3)= 1.20243125E-03 sigma(2 1)= -1.36496552E-04
-Cartesian components of stress tensor (GPa) [Pressure= -3.5377E+01 GPa]
- sigma(1 1)= 3.53767429E+01 sigma(3 2)= -4.01586652E+00
- sigma(2 2)= 3.53767429E+01 sigma(3 1)= -4.01586652E+00
- sigma(3 3)= 3.53767429E+01 sigma(2 1)= -4.01586652E+00
================================================================================
== DATASET 5 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 16.000 => boxcut(ratio)= 2.02582
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 65.260241 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 63 for ikpt= 1 by node 0
setup2: Arith. and geom. avg. npw (full set) are 63.000 63.000
================================================================================
BROYDEN STEP NUMBER 0 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.393844039624 -1.039E+01 4.229E-03 4.521E+02 2.433E-01 2.433E-01
ETOT 2 -10.417652608562 -2.381E-02 6.590E-06 5.364E+01 6.096E-03 2.372E-01
ETOT 3 -10.420254193773 -2.602E-03 1.404E-06 3.815E-01 1.947E-03 2.352E-01
ETOT 4 -10.420271236180 -1.704E-05 3.437E-07 3.175E-03 3.439E-04 2.356E-01
ETOT 5 -10.420271391106 -1.549E-07 5.115E-08 2.567E-04 2.942E-06 2.356E-01
ETOT 6 -10.420271361370 2.974E-08 1.098E-08 2.194E-06 8.557E-07 2.356E-01
ETOT 7 -10.420271361460 -9.059E-11 1.327E-09 2.797E-08 3.562E-07 2.356E-01
At SCF step 7, forces are converged :
for the second time, max diff in force= 3.562E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.19977408E-03 sigma(3 2)= -1.74753137E-03
sigma(2 2)= -8.19977408E-03 sigma(3 1)= -1.74753137E-03
sigma(3 3)= -8.19977408E-03 sigma(2 1)= -1.74753137E-03
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.475337016487153
Compensation charge over fine fft grid = 0.475342958232116
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48454 0.58390 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
0.58390 0.70059 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
0.00004 0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
0.00004 0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
0.00004 0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
0.00007 0.00006 -0.07756 -0.00012 -0.00012 -0.07195 -0.00014 -0.00014
0.00007 0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07195 -0.00014
0.00007 0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07195
Atom # 2
0.48454 0.58390 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
0.58390 0.70059 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
-0.00004 -0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
-0.00004 -0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
-0.00004 -0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
-0.00007 -0.00006 -0.07756 -0.00012 -0.00012 -0.07195 -0.00014 -0.00014
-0.00007 -0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07195 -0.00014
-0.00007 -0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07195
Total pseudopotential strength Dij (eV):
Atom # 1
13.18502 15.88875 0.00110 0.00110 0.00110 0.00193 0.00193 0.00193
15.88875 19.06405 0.00079 0.00079 0.00079 0.00170 0.00170 0.00170
0.00110 0.00079 -2.14164 -0.00280 -0.00280 -2.11059 -0.00332 -0.00332
0.00110 0.00079 -0.00280 -2.14164 -0.00280 -0.00332 -2.11059 -0.00332
0.00110 0.00079 -0.00280 -0.00280 -2.14164 -0.00332 -0.00332 -2.11059
0.00193 0.00170 -2.11059 -0.00332 -0.00332 -1.95786 -0.00393 -0.00393
0.00193 0.00170 -0.00332 -2.11059 -0.00332 -0.00393 -1.95786 -0.00393
0.00193 0.00170 -0.00332 -0.00332 -2.11059 -0.00393 -0.00393 -1.95786
Atom # 2
13.18502 15.88875 -0.00110 -0.00110 -0.00110 -0.00193 -0.00193 -0.00193
15.88875 19.06405 -0.00079 -0.00079 -0.00079 -0.00170 -0.00170 -0.00170
-0.00110 -0.00079 -2.14164 -0.00280 -0.00280 -2.11059 -0.00332 -0.00332
-0.00110 -0.00079 -0.00280 -2.14164 -0.00280 -0.00332 -2.11059 -0.00332
-0.00110 -0.00079 -0.00280 -0.00280 -2.14164 -0.00332 -0.00332 -2.11059
-0.00193 -0.00170 -2.11059 -0.00332 -0.00332 -1.95786 -0.00393 -0.00393
-0.00193 -0.00170 -0.00332 -2.11059 -0.00332 -0.00393 -1.95786 -0.00393
-0.00193 -0.00170 -0.00332 -0.00332 -2.11059 -0.00393 -0.00393 -1.95786
Augmentation waves occupancies Rhoij:
Atom # 1
1.92840 -0.59362 -0.17140 -0.17140 -0.17140 0.08262 0.08262 0.08262
-0.59362 0.18593 0.00661 0.00661 0.00661 -0.02116 -0.02116 -0.02116
-0.17140 0.00661 1.19588 0.42393 0.42393 0.11477 -0.16097 -0.16097
-0.17140 0.00661 0.42393 1.19588 0.42393 -0.16097 0.11477 -0.16097
-0.17140 0.00661 0.42393 0.42393 1.19588 -0.16097 -0.16097 0.11477
0.08262 -0.02116 0.11477 -0.16097 -0.16097 0.07492 -0.02357 -0.02357
0.08262 -0.02116 -0.16097 0.11477 -0.16097 -0.02357 0.07492 -0.02357
0.08262 -0.02116 -0.16097 -0.16097 0.11477 -0.02357 -0.02357 0.07492
Atom # 2
1.92840 -0.59362 0.17140 0.17140 0.17140 -0.08262 -0.08262 -0.08262
-0.59362 0.18593 -0.00661 -0.00661 -0.00661 0.02116 0.02116 0.02116
0.17140 -0.00661 1.19588 0.42393 0.42393 0.11477 -0.16097 -0.16097
0.17140 -0.00661 0.42393 1.19588 0.42393 -0.16097 0.11477 -0.16097
0.17140 -0.00661 0.42393 0.42393 1.19588 -0.16097 -0.16097 0.11477
-0.08262 0.02116 0.11477 -0.16097 -0.16097 0.07492 -0.02357 -0.02357
-0.08262 0.02116 -0.16097 0.11477 -0.16097 -0.02357 0.07492 -0.02357
-0.08262 0.02116 -0.16097 -0.16097 0.11477 -0.02357 -0.02357 0.07492
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.54000000000000E+00 1.54000000000000E+00 1.54000000000000E+00
Cartesian forces (hart/bohr); max,rms= 2.35568E-01 2.35568E-01 (free atoms)
-2.35568216481029E-01 -2.35568216481029E-01 -2.35568216481029E-01
2.35568216481029E-01 2.35568216481029E-01 2.35568216481029E-01
At the end of Broyden step 0, total energy= -1.04202713614602E+01 Ha.
BROYDEN STEP NUMBER 1 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.279337987701 -1.028E+01 5.684E-07 2.034E+03 1.675E-01 4.030E-01
ETOT 2 -10.503548586988 -2.242E-01 1.015E-03 6.918E+01 1.229E-02 3.907E-01
ETOT 3 -10.507862497389 -4.314E-03 2.192E-06 2.702E+00 2.408E-03 3.931E-01
ETOT 4 -10.495300962448 1.256E-02 4.529E-06 6.749E+00 7.689E-03 4.008E-01
ETOT 5 -10.507971856004 -1.267E-02 7.290E-06 1.143E-01 6.466E-03 3.944E-01
ETOT 6 -10.507995505505 -2.365E-05 8.895E-08 2.442E-02 1.760E-04 3.945E-01
ETOT 7 -10.507995700382 -1.949E-07 3.041E-09 1.869E-02 7.558E-05 3.945E-01
ETOT 8 -10.507995326542 3.738E-07 1.497E-10 2.049E-02 1.519E-05 3.945E-01
ETOT 9 -10.507995301903 2.464E-08 1.369E-12 2.065E-02 6.002E-06 3.945E-01
ETOT 10 -10.507995280839 2.106E-08 2.401E-13 2.085E-02 1.813E-07 3.945E-01
ETOT 11 -10.507995268277 1.256E-08 3.176E-14 2.097E-02 1.459E-07 3.945E-01
At SCF step 11, forces are converged :
for the second time, max diff in force= 1.459E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.29184061E-03 sigma(3 2)= -9.55626539E-03
sigma(2 2)= -7.29184061E-03 sigma(3 1)= -9.55626539E-03
sigma(3 3)= -7.29184061E-03 sigma(2 1)= -9.55626539E-03
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.468310805020530
Compensation charge over fine fft grid = 0.468314459878687
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48503 0.58453 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
0.58453 0.70141 0.00001 0.00001 0.00001 0.00005 0.00005 0.00005
0.00003 0.00001 -0.07925 -0.00015 -0.00015 -0.07822 -0.00018 -0.00018
0.00003 0.00001 -0.00015 -0.07925 -0.00015 -0.00018 -0.07822 -0.00018
0.00003 0.00001 -0.00015 -0.00015 -0.07925 -0.00018 -0.00018 -0.07822
0.00006 0.00005 -0.07822 -0.00018 -0.00018 -0.07273 -0.00021 -0.00021
0.00006 0.00005 -0.00018 -0.07822 -0.00018 -0.00021 -0.07273 -0.00021
0.00006 0.00005 -0.00018 -0.00018 -0.07822 -0.00021 -0.00021 -0.07273
Atom # 2
0.48503 0.58453 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
0.58453 0.70141 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005
-0.00003 -0.00001 -0.07925 -0.00015 -0.00015 -0.07822 -0.00018 -0.00018
-0.00003 -0.00001 -0.00015 -0.07925 -0.00015 -0.00018 -0.07822 -0.00018
-0.00003 -0.00001 -0.00015 -0.00015 -0.07925 -0.00018 -0.00018 -0.07822
-0.00006 -0.00005 -0.07822 -0.00018 -0.00018 -0.07273 -0.00021 -0.00021
-0.00006 -0.00005 -0.00018 -0.07822 -0.00018 -0.00021 -0.07273 -0.00021
-0.00006 -0.00005 -0.00018 -0.00018 -0.07822 -0.00021 -0.00021 -0.07273
Total pseudopotential strength Dij (eV):
Atom # 1
13.19825 15.90591 0.00075 0.00075 0.00075 0.00176 0.00176 0.00176
15.90591 19.08623 0.00023 0.00023 0.00023 0.00134 0.00134 0.00134
0.00075 0.00023 -2.15661 -0.00413 -0.00413 -2.12848 -0.00489 -0.00489
0.00075 0.00023 -0.00413 -2.15661 -0.00413 -0.00489 -2.12848 -0.00489
0.00075 0.00023 -0.00413 -0.00413 -2.15661 -0.00489 -0.00489 -2.12848
0.00176 0.00134 -2.12848 -0.00489 -0.00489 -1.97920 -0.00578 -0.00578
0.00176 0.00134 -0.00489 -2.12848 -0.00489 -0.00578 -1.97920 -0.00578
0.00176 0.00134 -0.00489 -0.00489 -2.12848 -0.00578 -0.00578 -1.97920
Atom # 2
13.19825 15.90591 -0.00075 -0.00075 -0.00075 -0.00176 -0.00176 -0.00176
15.90591 19.08623 -0.00023 -0.00023 -0.00023 -0.00134 -0.00134 -0.00134
-0.00075 -0.00023 -2.15661 -0.00413 -0.00413 -2.12848 -0.00489 -0.00489
-0.00075 -0.00023 -0.00413 -2.15661 -0.00413 -0.00489 -2.12848 -0.00489
-0.00075 -0.00023 -0.00413 -0.00413 -2.15661 -0.00489 -0.00489 -2.12848
-0.00176 -0.00134 -2.12848 -0.00489 -0.00489 -1.97920 -0.00578 -0.00578
-0.00176 -0.00134 -0.00489 -2.12848 -0.00489 -0.00578 -1.97920 -0.00578
-0.00176 -0.00134 -0.00489 -0.00489 -2.12848 -0.00578 -0.00578 -1.97920
Augmentation waves occupancies Rhoij:
Atom # 1
1.89023 -0.57196 -0.01785 -0.01785 -0.01785 -0.00477 -0.00477 -0.00477
-0.57196 0.18606 -0.04631 -0.04631 -0.04631 -0.02327 -0.02327 -0.02327
-0.01785 -0.04631 1.22560 -0.30377 -0.30377 0.11259 0.09135 0.09135
-0.01785 -0.04631 -0.30377 1.22560 -0.30377 0.09135 0.11259 0.09135
-0.01785 -0.04631 -0.30377 -0.30377 1.22560 0.09135 0.09135 0.11259
-0.00477 -0.02327 0.11259 0.09135 0.09135 0.04723 0.04694 0.04694
-0.00477 -0.02327 0.09135 0.11259 0.09135 0.04694 0.04723 0.04694
-0.00477 -0.02327 0.09135 0.09135 0.11259 0.04694 0.04694 0.04723
Atom # 2
1.89023 -0.57196 0.01785 0.01785 0.01785 0.00477 0.00477 0.00477
-0.57196 0.18606 0.04631 0.04631 0.04631 0.02327 0.02327 0.02327
0.01785 0.04631 1.22560 -0.30377 -0.30377 0.11259 0.09135 0.09135
0.01785 0.04631 -0.30377 1.22560 -0.30377 0.09135 0.11259 0.09135
0.01785 0.04631 -0.30377 -0.30377 1.22560 0.09135 0.09135 0.11259
0.00477 0.02327 0.11259 0.09135 0.09135 0.04723 0.04694 0.04694
0.00477 0.02327 0.09135 0.11259 0.09135 0.04694 0.04723 0.04694
0.00477 0.02327 0.09135 0.09135 0.11259 0.04694 0.04694 0.04723
Cartesian coordinates (bohr)
-2.35568216481029E-01 -2.35568216481029E-01 -2.35568216481029E-01
1.77556821648103E+00 1.77556821648103E+00 1.77556821648103E+00
Cartesian forces (hart/bohr); max,rms= 3.94479E-01 3.94479E-01 (free atoms)
-3.94478649874353E-01 -3.94478649874353E-01 -3.94478649874353E-01
3.94478649874353E-01 3.94478649874353E-01 3.94478649874353E-01
At the end of Broyden step 1, total energy= -1.05079952682767E+01 Ha.
BROYDEN STEP NUMBER 2 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.496706418809 -1.050E+01 4.460E-05 1.278E+03 5.050E-01 1.105E-01
ETOT 2 -10.651187815263 -1.545E-01 1.972E-09 3.611E+01 7.530E-02 1.858E-01
ETOT 3 -10.654922319727 -3.735E-03 1.187E-06 1.589E+00 1.159E-02 1.974E-01
ETOT 4 -10.655001117951 -7.880E-05 1.464E-07 2.975E-01 2.963E-03 1.944E-01
ETOT 5 -10.655041871681 -4.075E-05 2.675E-08 3.681E-03 1.207E-03 1.956E-01
ETOT 6 -10.655042467244 -5.956E-07 4.906E-10 8.134E-05 1.935E-04 1.955E-01
ETOT 7 -10.655042478008 -1.076E-08 1.227E-11 7.490E-06 3.957E-06 1.955E-01
ETOT 8 -10.655042479062 -1.054E-09 7.378E-13 3.897E-07 6.807E-06 1.954E-01
ETOT 9 -10.655042479127 -6.527E-11 3.192E-14 9.126E-10 1.332E-06 1.954E-01
ETOT 10 -10.655042479127 -1.297E-13 2.837E-16 1.258E-11 2.708E-08 1.954E-01
ETOT 11 -10.655042479127 -5.329E-15 5.767E-18 3.556E-13 3.667E-09 1.954E-01
At SCF step 11, forces are converged :
for the second time, max diff in force= 3.667E-09 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.20856115E-03 sigma(3 2)= -4.65316722E-03
sigma(2 2)= -6.20856115E-03 sigma(3 1)= -4.65316722E-03
sigma(3 3)= -6.20856115E-03 sigma(2 1)= -4.65316722E-03
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.444091243633573
Compensation charge over fine fft grid = 0.444097513091902
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48492 0.58440 -0.00032 -0.00032 -0.00032 -0.00034 -0.00034 -0.00034
0.58440 0.70125 -0.00038 -0.00038 -0.00038 -0.00040 -0.00040 -0.00040
-0.00032 -0.00038 -0.07916 -0.00003 -0.00003 -0.07811 -0.00004 -0.00004
-0.00032 -0.00038 -0.00003 -0.07916 -0.00003 -0.00004 -0.07811 -0.00004
-0.00032 -0.00038 -0.00003 -0.00003 -0.07916 -0.00004 -0.00004 -0.07811
-0.00034 -0.00040 -0.07811 -0.00004 -0.00004 -0.07261 -0.00005 -0.00005
-0.00034 -0.00040 -0.00004 -0.07811 -0.00004 -0.00005 -0.07261 -0.00005
-0.00034 -0.00040 -0.00004 -0.00004 -0.07811 -0.00005 -0.00005 -0.07261
Atom # 2
0.48492 0.58440 0.00032 0.00032 0.00032 0.00034 0.00034 0.00034
0.58440 0.70125 0.00038 0.00038 0.00038 0.00040 0.00040 0.00040
0.00032 0.00038 -0.07916 -0.00003 -0.00003 -0.07811 -0.00004 -0.00004
0.00032 0.00038 -0.00003 -0.07916 -0.00003 -0.00004 -0.07811 -0.00004
0.00032 0.00038 -0.00003 -0.00003 -0.07916 -0.00004 -0.00004 -0.07811
0.00034 0.00040 -0.07811 -0.00004 -0.00004 -0.07261 -0.00005 -0.00005
0.00034 0.00040 -0.00004 -0.07811 -0.00004 -0.00005 -0.07261 -0.00005
0.00034 0.00040 -0.00004 -0.00004 -0.07811 -0.00005 -0.00005 -0.07261
Total pseudopotential strength Dij (eV):
Atom # 1
13.19528 15.90240 -0.00859 -0.00859 -0.00859 -0.00916 -0.00916 -0.00916
15.90240 19.08207 -0.01029 -0.01029 -0.01029 -0.01096 -0.01096 -0.01096
-0.00859 -0.01029 -2.15416 -0.00091 -0.00091 -2.12559 -0.00108 -0.00108
-0.00859 -0.01029 -0.00091 -2.15416 -0.00091 -0.00108 -2.12559 -0.00108
-0.00859 -0.01029 -0.00091 -0.00091 -2.15416 -0.00108 -0.00108 -2.12559
-0.00916 -0.01096 -2.12559 -0.00108 -0.00108 -1.97581 -0.00127 -0.00127
-0.00916 -0.01096 -0.00108 -2.12559 -0.00108 -0.00127 -1.97581 -0.00127
-0.00916 -0.01096 -0.00108 -0.00108 -2.12559 -0.00127 -0.00127 -1.97581
Atom # 2
13.19528 15.90240 0.00859 0.00859 0.00859 0.00916 0.00916 0.00916
15.90240 19.08207 0.01029 0.01029 0.01029 0.01096 0.01096 0.01096
0.00859 0.01029 -2.15416 -0.00091 -0.00091 -2.12559 -0.00108 -0.00108
0.00859 0.01029 -0.00091 -2.15416 -0.00091 -0.00108 -2.12559 -0.00108
0.00859 0.01029 -0.00091 -0.00091 -2.15416 -0.00108 -0.00108 -2.12559
0.00916 0.01096 -2.12559 -0.00108 -0.00108 -1.97581 -0.00127 -0.00127
0.00916 0.01096 -0.00108 -2.12559 -0.00108 -0.00127 -1.97581 -0.00127
0.00916 0.01096 -0.00108 -0.00108 -2.12559 -0.00127 -0.00127 -1.97581
Augmentation waves occupancies Rhoij:
Atom # 1
1.87640 -0.53333 -0.00772 -0.00772 -0.00772 0.08639 0.08639 0.08639
-0.53333 0.18092 0.09009 0.09009 0.09009 0.00236 0.00236 0.00236
-0.00772 0.09009 1.37595 -0.29282 -0.29282 0.04016 0.10039 0.10039
-0.00772 0.09009 -0.29282 1.37595 -0.29282 0.10039 0.04016 0.10039
-0.00772 0.09009 -0.29282 -0.29282 1.37595 0.10039 0.10039 0.04016
0.08639 0.00236 0.04016 0.10039 0.10039 0.03013 0.02796 0.02796
0.08639 0.00236 0.10039 0.04016 0.10039 0.02796 0.03013 0.02796
0.08639 0.00236 0.10039 0.10039 0.04016 0.02796 0.02796 0.03013
Atom # 2
1.87640 -0.53333 0.00772 0.00772 0.00772 -0.08639 -0.08639 -0.08639
-0.53333 0.18092 -0.09009 -0.09009 -0.09009 -0.00236 -0.00236 -0.00236
0.00772 -0.09009 1.37595 -0.29282 -0.29282 0.04016 0.10039 0.10039
0.00772 -0.09009 -0.29282 1.37595 -0.29282 0.10039 0.04016 0.10039
0.00772 -0.09009 -0.29282 -0.29282 1.37595 0.10039 0.10039 0.04016
-0.08639 -0.00236 0.04016 0.10039 0.10039 0.03013 0.02796 0.02796
-0.08639 -0.00236 0.10039 0.04016 0.10039 0.02796 0.03013 0.02796
-0.08639 -0.00236 0.10039 0.10039 0.04016 0.02796 0.02796 0.03013
Cartesian coordinates (bohr)
-5.88920541202572E-01 -5.88920541202572E-01 -5.88920541202572E-01
2.12892054120257E+00 2.12892054120257E+00 2.12892054120257E+00
Cartesian forces (hart/bohr); max,rms= 1.95449E-01 1.95449E-01 (free atoms)
1.95448648493978E-01 1.95448648493978E-01 1.95448648493978E-01
-1.95448648493978E-01 -1.95448648493978E-01 -1.95448648493978E-01
At the end of Broyden step 2, total energy= -1.06550424791272E+01 Ha.
fconv : WARNING -
ntime= 2 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 1.9545E-01 > tolmxf= 1.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 5.8459E-19; max= 5.7669E-18
0.0000 0.0000 0.0000 1 5.76692E-18 kpt; spin; max resid(k); each band:
1.17E-24 2.50E-22 2.50E-22 5.77E-18 1.06E-19 1.03E-19 1.03E-19 1.75E-19
1.45E-20 3.96E-21 9.94E-21 7.33E-19
reduced coordinates (array xred) for 2 atoms
-0.084131505886 -0.084131505886 -0.084131505886
0.304131505886 0.304131505886 0.304131505886
rms dE/dt= 1.3681E+00; max dE/dt= 1.3681E+00; dE/dt below (all hartree)
1 -1.368140539458 -1.368140539458 -1.368140539458
2 1.368140539458 1.368140539458 1.368140539458
cartesian coordinates (angstrom) at end:
1 -0.31164332807489 -0.31164332807489 -0.31164332807489
2 1.12657622930349 1.12657622930349 1.12657622930349
cartesian forces (hartree/bohr) at end:
1 0.19544864849398 0.19544864849398 0.19544864849398
2 -0.19544864849398 -0.19544864849398 -0.19544864849398
frms,max,avg= 1.9544865E-01 1.9544865E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 10.05037275369222 10.05037275369222 10.05037275369222
2 -10.05037275369222 -10.05037275369222 -10.05037275369222
frms,max,avg= 1.0050373E+01 1.0050373E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t23_MPI4o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.45821 Average Vxc (hartree)= -0.46755
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.35552 0.33274 0.33274 0.45821 0.56997 0.70386 0.70386 0.76028
1.06418 1.14510 1.14510 1.23340
Fermi (or HOMO) energy (eV) = 12.46855 Average Vxc (eV)= -12.72279
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.67412 9.05443 9.05443 12.46855 15.50954 19.15292 19.15292 20.68814
28.95782 31.15978 31.15978 33.56248
Total charge density [el/Bohr^3]
, Maximum= 3.4371E-01 at reduced coord. 0.3333 0.3333 0.3333
,Next maximum= 3.4332E-01 at reduced coord. 0.8889 0.8889 0.3889
, Minimum= 1.0715E-02 at reduced coord. 0.5278 0.5000 0.0000
,Next minimum= 1.0715E-02 at reduced coord. 0.5000 0.5278 0.0000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 8.37430622870271E+00
Hartree energy = 1.28598485491084E+00
XC energy = -3.86357982697123E+00
Ewald energy = -1.24590526695618E+01
PspCore energy = 5.49532697036698E-01
Loc. psp. energy= -6.31795757191912E+00
Spherical terms = 1.77572380867468E+00
>>>>>>>>> Etotal= -1.06550424791272E+01
"Double-counting" decomposition of free energy:
Band energy = 1.53636332233817E+00
Ewald energy = -1.24590526695618E+01
PspCore energy = 5.49532697036698E-01
Dble-C XC-energy= -4.10646755629194E-01
Spherical terms = 1.28760940612150E-01
>>>> Etotal (DC)= -1.06550424652040E+01
>Total energy in eV = -2.89938450944138E+02
>Total DC energy in eV = -2.89938450565267E+02
--------------------------------------------------------------------------------
rms coord change= 8.4132E-02 atom, delta coord (reduced):
1 -0.084131505886 -0.084131505886 -0.084131505886
2 0.084131505886 0.084131505886 0.084131505886
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.20856115E-03 sigma(3 2)= -4.65316722E-03
sigma(2 2)= -6.20856115E-03 sigma(3 1)= -4.65316722E-03
sigma(3 3)= -6.20856115E-03 sigma(2 1)= -4.65316722E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.8266E+02 GPa]
- sigma(1 1)= -1.82662145E+02 sigma(3 2)= -1.36900883E+02
- sigma(2 2)= -1.82662145E+02 sigma(3 1)= -1.36900883E+02
- sigma(3 3)= -1.82662145E+02 sigma(2 1)= -1.36900883E+02
================================================================================
== DATASET 6 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 16.000 => boxcut(ratio)= 2.02582
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 65.260241 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 63 for ikpt= 1 by node 0
setup2: Arith. and geom. avg. npw (full set) are 63.000 63.000
================================================================================
BROYDEN STEP NUMBER 0 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -10.531299109365 -1.053E+01 4.229E-03 7.585E+01 2.438E-01 2.438E-01
ETOT 2 -10.431648924284 9.965E-02 4.907E-06 7.502E+00 5.324E-03 2.385E-01
ETOT 3 -10.420304770982 1.134E-02 9.156E-07 1.172E-01 2.492E-03 2.360E-01
ETOT 4 -10.420270312992 3.446E-05 1.429E-07 1.738E-03 4.134E-04 2.356E-01
ETOT 5 -10.420271400070 -1.087E-06 8.732E-09 2.253E-05 4.778E-05 2.356E-01
ETOT 6 -10.420271361324 3.875E-08 2.359E-09 4.037E-07 2.610E-06 2.356E-01
ETOT 7 -10.420271361463 -1.390E-10 1.727E-10 1.346E-09 9.079E-07 2.356E-01
ETOT 8 -10.420271361463 -8.775E-13 2.907E-11 5.129E-11 2.676E-08 2.356E-01
At SCF step 8, forces are converged :
for the second time, max diff in force= 2.676E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.19973776E-03 sigma(3 2)= -1.74753692E-03
sigma(2 2)= -8.19973776E-03 sigma(3 1)= -1.74753692E-03
sigma(3 3)= -8.19973776E-03 sigma(2 1)= -1.74753692E-03
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.475337276508125
Compensation charge over fine fft grid = 0.475342809338148
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48454 0.58390 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
0.58390 0.70059 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
0.00004 0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
0.00004 0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
0.00004 0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
0.00007 0.00006 -0.07756 -0.00012 -0.00012 -0.07195 -0.00014 -0.00014
0.00007 0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07195 -0.00014
0.00007 0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07195
Atom # 2
0.48454 0.58390 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
0.58390 0.70059 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
-0.00004 -0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
-0.00004 -0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
-0.00004 -0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
-0.00007 -0.00006 -0.07756 -0.00012 -0.00012 -0.07195 -0.00014 -0.00014
-0.00007 -0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07195 -0.00014
-0.00007 -0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07195
Total pseudopotential strength Dij (eV):
Atom # 1
13.18502 15.88875 0.00110 0.00110 0.00110 0.00193 0.00193 0.00193
15.88875 19.06405 0.00079 0.00079 0.00079 0.00170 0.00170 0.00170
0.00110 0.00079 -2.14164 -0.00280 -0.00280 -2.11059 -0.00332 -0.00332
0.00110 0.00079 -0.00280 -2.14164 -0.00280 -0.00332 -2.11059 -0.00332
0.00110 0.00079 -0.00280 -0.00280 -2.14164 -0.00332 -0.00332 -2.11059
0.00193 0.00170 -2.11059 -0.00332 -0.00332 -1.95786 -0.00393 -0.00393
0.00193 0.00170 -0.00332 -2.11059 -0.00332 -0.00393 -1.95786 -0.00393
0.00193 0.00170 -0.00332 -0.00332 -2.11059 -0.00393 -0.00393 -1.95786
Atom # 2
13.18502 15.88875 -0.00110 -0.00110 -0.00110 -0.00193 -0.00193 -0.00193
15.88875 19.06405 -0.00079 -0.00079 -0.00079 -0.00170 -0.00170 -0.00170
-0.00110 -0.00079 -2.14164 -0.00280 -0.00280 -2.11059 -0.00332 -0.00332
-0.00110 -0.00079 -0.00280 -2.14164 -0.00280 -0.00332 -2.11059 -0.00332
-0.00110 -0.00079 -0.00280 -0.00280 -2.14164 -0.00332 -0.00332 -2.11059
-0.00193 -0.00170 -2.11059 -0.00332 -0.00332 -1.95786 -0.00393 -0.00393
-0.00193 -0.00170 -0.00332 -2.11059 -0.00332 -0.00393 -1.95786 -0.00393
-0.00193 -0.00170 -0.00332 -0.00332 -2.11059 -0.00393 -0.00393 -1.95786
Augmentation waves occupancies Rhoij:
Atom # 1
1.92840 -0.59362 -0.17140 -0.17140 -0.17140 0.08262 0.08262 0.08262
-0.59362 0.18593 0.00661 0.00661 0.00661 -0.02116 -0.02116 -0.02116
-0.17140 0.00661 1.19588 0.42393 0.42393 0.11477 -0.16097 -0.16097
-0.17140 0.00661 0.42393 1.19588 0.42393 -0.16097 0.11477 -0.16097
-0.17140 0.00661 0.42393 0.42393 1.19588 -0.16097 -0.16097 0.11477
0.08262 -0.02116 0.11477 -0.16097 -0.16097 0.07492 -0.02357 -0.02357
0.08262 -0.02116 -0.16097 0.11477 -0.16097 -0.02357 0.07492 -0.02357
0.08262 -0.02116 -0.16097 -0.16097 0.11477 -0.02357 -0.02357 0.07492
Atom # 2
1.92840 -0.59362 0.17140 0.17140 0.17140 -0.08262 -0.08262 -0.08262
-0.59362 0.18593 -0.00661 -0.00661 -0.00661 0.02116 0.02116 0.02116
0.17140 -0.00661 1.19588 0.42393 0.42393 0.11477 -0.16097 -0.16097
0.17140 -0.00661 0.42393 1.19588 0.42393 -0.16097 0.11477 -0.16097
0.17140 -0.00661 0.42393 0.42393 1.19588 -0.16097 -0.16097 0.11477
-0.08262 0.02116 0.11477 -0.16097 -0.16097 0.07492 -0.02357 -0.02357
-0.08262 0.02116 -0.16097 0.11477 -0.16097 -0.02357 0.07492 -0.02357
-0.08262 0.02116 -0.16097 -0.16097 0.11477 -0.02357 -0.02357 0.07492
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.54000000000000E+00 1.54000000000000E+00 1.54000000000000E+00
Cartesian forces (hart/bohr); max,rms= 2.35568E-01 2.35568E-01 (free atoms)
-2.35568235165488E-01 -2.35568235165488E-01 -2.35568235165488E-01
2.35568235165488E-01 2.35568235165488E-01 2.35568235165488E-01
At the end of Broyden step 0, total energy= -1.04202713614635E+01 Ha.
BROYDEN STEP NUMBER 1 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -10.970802937229 -1.097E+01 5.684E-07 2.853E+02 2.384E-01 4.740E-01
ETOT 2 -10.516418324897 4.544E-01 3.841E-09 1.533E+01 7.304E-02 4.010E-01
ETOT 3 -10.507934680443 8.484E-03 1.055E-06 2.420E+00 5.962E-03 3.950E-01
ETOT 4 -10.517720439555 -9.786E-03 5.925E-06 1.383E+00 4.946E-03 3.999E-01
ETOT 5 -10.508002124682 9.718E-03 7.248E-06 2.118E-02 5.028E-03 3.949E-01
ETOT 6 -10.507999412867 2.712E-06 1.046E-07 2.628E-03 5.639E-04 3.944E-01
ETOT 7 -10.507997495589 1.917E-06 1.583E-03 2.544E-04 1.169E-05 3.944E-01
ETOT 8 -10.507997452771 4.282E-08 3.121E-06 9.367E-05 7.273E-05 3.944E-01
ETOT 9 -10.507997470515 -1.774E-08 6.561E-09 1.115E-04 4.322E-06 3.944E-01
ETOT 10 -10.507997475247 -4.732E-09 5.130E-11 1.155E-04 7.000E-07 3.944E-01
ETOT 11 -10.507997483195 -7.948E-09 3.660E-12 1.219E-04 2.381E-07 3.944E-01
At SCF step 11, forces are converged :
for the second time, max diff in force= 2.381E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.27665215E-03 sigma(3 2)= -9.56163557E-03
sigma(2 2)= -7.27665215E-03 sigma(3 1)= -9.56163557E-03
sigma(3 3)= -7.27665215E-03 sigma(2 1)= -9.56163557E-03
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.468895551997276
Compensation charge over fine fft grid = 0.468604330604378
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48507 0.58459 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
0.58459 0.70148 0.00001 0.00001 0.00001 0.00005 0.00005 0.00005
0.00003 0.00001 -0.07933 -0.00015 -0.00015 -0.07831 -0.00018 -0.00018
0.00003 0.00001 -0.00015 -0.07933 -0.00015 -0.00018 -0.07831 -0.00018
0.00003 0.00001 -0.00015 -0.00015 -0.07933 -0.00018 -0.00018 -0.07831
0.00006 0.00005 -0.07831 -0.00018 -0.00018 -0.07284 -0.00021 -0.00021
0.00006 0.00005 -0.00018 -0.07831 -0.00018 -0.00021 -0.07284 -0.00021
0.00006 0.00005 -0.00018 -0.00018 -0.07831 -0.00021 -0.00021 -0.07284
Atom # 2
0.48507 0.58459 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
0.58459 0.70148 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005
-0.00003 -0.00001 -0.07933 -0.00015 -0.00015 -0.07831 -0.00018 -0.00018
-0.00003 -0.00001 -0.00015 -0.07933 -0.00015 -0.00018 -0.07831 -0.00018
-0.00003 -0.00001 -0.00015 -0.00015 -0.07933 -0.00018 -0.00018 -0.07831
-0.00006 -0.00005 -0.07831 -0.00018 -0.00018 -0.07284 -0.00021 -0.00021
-0.00006 -0.00005 -0.00018 -0.07831 -0.00018 -0.00021 -0.07284 -0.00021
-0.00006 -0.00005 -0.00018 -0.00018 -0.07831 -0.00021 -0.00021 -0.07284
Total pseudopotential strength Dij (eV):
Atom # 1
13.19933 15.90739 0.00072 0.00072 0.00072 0.00173 0.00173 0.00173
15.90739 19.08823 0.00019 0.00019 0.00019 0.00130 0.00130 0.00130
0.00072 0.00019 -2.15856 -0.00413 -0.00413 -2.13081 -0.00489 -0.00489
0.00072 0.00019 -0.00413 -2.15856 -0.00413 -0.00489 -2.13081 -0.00489
0.00072 0.00019 -0.00413 -0.00413 -2.15856 -0.00489 -0.00489 -2.13081
0.00173 0.00130 -2.13081 -0.00489 -0.00489 -1.98199 -0.00578 -0.00578
0.00173 0.00130 -0.00489 -2.13081 -0.00489 -0.00578 -1.98199 -0.00578
0.00173 0.00130 -0.00489 -0.00489 -2.13081 -0.00578 -0.00578 -1.98199
Atom # 2
13.19933 15.90739 -0.00072 -0.00072 -0.00072 -0.00173 -0.00173 -0.00173
15.90739 19.08823 -0.00019 -0.00019 -0.00019 -0.00130 -0.00130 -0.00130
-0.00072 -0.00019 -2.15856 -0.00413 -0.00413 -2.13081 -0.00489 -0.00489
-0.00072 -0.00019 -0.00413 -2.15856 -0.00413 -0.00489 -2.13081 -0.00489
-0.00072 -0.00019 -0.00413 -0.00413 -2.15856 -0.00489 -0.00489 -2.13081
-0.00173 -0.00130 -2.13081 -0.00489 -0.00489 -1.98199 -0.00578 -0.00578
-0.00173 -0.00130 -0.00489 -2.13081 -0.00489 -0.00578 -1.98199 -0.00578
-0.00173 -0.00130 -0.00489 -0.00489 -2.13081 -0.00578 -0.00578 -1.98199
Augmentation waves occupancies Rhoij:
Atom # 1
1.88767 -0.57011 -0.01778 -0.01778 -0.01778 -0.00475 -0.00475 -0.00475
-0.57011 0.18535 -0.04653 -0.04653 -0.04653 -0.02360 -0.02360 -0.02360
-0.01778 -0.04653 1.22109 -0.30336 -0.30336 0.11457 0.09087 0.09087
-0.01778 -0.04653 -0.30336 1.22109 -0.30336 0.09087 0.11457 0.09087
-0.01778 -0.04653 -0.30336 -0.30336 1.22109 0.09087 0.09087 0.11457
-0.00475 -0.02360 0.11457 0.09087 0.09087 0.04789 0.04752 0.04752
-0.00475 -0.02360 0.09087 0.11457 0.09087 0.04752 0.04789 0.04752
-0.00475 -0.02360 0.09087 0.09087 0.11457 0.04752 0.04752 0.04789
Atom # 2
1.88767 -0.57011 0.01778 0.01778 0.01778 0.00475 0.00475 0.00475
-0.57011 0.18535 0.04653 0.04653 0.04653 0.02360 0.02360 0.02360
0.01778 0.04653 1.22109 -0.30336 -0.30336 0.11457 0.09087 0.09087
0.01778 0.04653 -0.30336 1.22109 -0.30336 0.09087 0.11457 0.09087
0.01778 0.04653 -0.30336 -0.30336 1.22109 0.09087 0.09087 0.11457
0.00475 0.02360 0.11457 0.09087 0.09087 0.04789 0.04752 0.04752
0.00475 0.02360 0.09087 0.11457 0.09087 0.04752 0.04789 0.04752
0.00475 0.02360 0.09087 0.09087 0.11457 0.04752 0.04752 0.04789
Cartesian coordinates (bohr)
-2.35568235165488E-01 -2.35568235165488E-01 -2.35568235165488E-01
1.77556823516549E+00 1.77556823516549E+00 1.77556823516549E+00
Cartesian forces (hart/bohr); max,rms= 3.94440E-01 3.94440E-01 (free atoms)
-3.94440199339677E-01 -3.94440199339677E-01 -3.94440199339677E-01
3.94440199339677E-01 3.94440199339677E-01 3.94440199339677E-01
At the end of Broyden step 1, total energy= -1.05079974831950E+01 Ha.
BROYDEN STEP NUMBER 2 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -10.986576261167 -1.099E+01 4.468E-05 2.653E+02 4.277E-01 3.329E-02
ETOT 2 -10.660795232570 3.258E-01 1.864E-09 5.050E+00 1.453E-01 1.786E-01
ETOT 3 -10.655122441644 5.673E-03 1.182E-06 4.179E-01 1.765E-02 1.962E-01
ETOT 4 -10.655103700759 1.874E-05 1.298E-07 5.856E-02 2.653E-03 1.936E-01
ETOT 5 -10.655042327459 6.137E-05 2.761E-08 1.168E-03 2.019E-03 1.956E-01
ETOT 6 -10.655042429262 -1.018E-07 6.987E-10 1.687E-05 1.464E-04 1.954E-01
ETOT 7 -10.655042424516 4.746E-09 8.361E-12 4.760E-07 6.180E-06 1.955E-01
ETOT 8 -10.655042424355 1.615E-10 1.735E-13 1.271E-08 4.901E-06 1.954E-01
ETOT 9 -10.655042424350 4.855E-12 2.788E-15 2.581E-10 3.752E-07 1.954E-01
ETOT 10 -10.655042424350 2.309E-14 4.165E-17 2.424E-12 3.115E-08 1.954E-01
At SCF step 10, forces are converged :
for the second time, max diff in force= 3.115E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.20856388E-03 sigma(3 2)= -4.65316644E-03
sigma(2 2)= -6.20856388E-03 sigma(3 1)= -4.65316644E-03
sigma(3 3)= -6.20856388E-03 sigma(2 1)= -4.65316644E-03
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.444091137454947
Compensation charge over fine fft grid = 0.444097511367682
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48492 0.58440 -0.00032 -0.00032 -0.00032 -0.00034 -0.00034 -0.00034
0.58440 0.70125 -0.00038 -0.00038 -0.00038 -0.00040 -0.00040 -0.00040
-0.00032 -0.00038 -0.07916 -0.00003 -0.00003 -0.07811 -0.00004 -0.00004
-0.00032 -0.00038 -0.00003 -0.07916 -0.00003 -0.00004 -0.07811 -0.00004
-0.00032 -0.00038 -0.00003 -0.00003 -0.07916 -0.00004 -0.00004 -0.07811
-0.00034 -0.00040 -0.07811 -0.00004 -0.00004 -0.07261 -0.00005 -0.00005
-0.00034 -0.00040 -0.00004 -0.07811 -0.00004 -0.00005 -0.07261 -0.00005
-0.00034 -0.00040 -0.00004 -0.00004 -0.07811 -0.00005 -0.00005 -0.07261
Atom # 2
0.48492 0.58440 0.00032 0.00032 0.00032 0.00034 0.00034 0.00034
0.58440 0.70125 0.00038 0.00038 0.00038 0.00040 0.00040 0.00040
0.00032 0.00038 -0.07916 -0.00003 -0.00003 -0.07811 -0.00004 -0.00004
0.00032 0.00038 -0.00003 -0.07916 -0.00003 -0.00004 -0.07811 -0.00004
0.00032 0.00038 -0.00003 -0.00003 -0.07916 -0.00004 -0.00004 -0.07811
0.00034 0.00040 -0.07811 -0.00004 -0.00004 -0.07261 -0.00005 -0.00005
0.00034 0.00040 -0.00004 -0.07811 -0.00004 -0.00005 -0.07261 -0.00005
0.00034 0.00040 -0.00004 -0.00004 -0.07811 -0.00005 -0.00005 -0.07261
Total pseudopotential strength Dij (eV):
Atom # 1
13.19528 15.90240 -0.00859 -0.00859 -0.00859 -0.00916 -0.00916 -0.00916
15.90240 19.08207 -0.01029 -0.01029 -0.01029 -0.01096 -0.01096 -0.01096
-0.00859 -0.01029 -2.15416 -0.00091 -0.00091 -2.12559 -0.00108 -0.00108
-0.00859 -0.01029 -0.00091 -2.15416 -0.00091 -0.00108 -2.12559 -0.00108
-0.00859 -0.01029 -0.00091 -0.00091 -2.15416 -0.00108 -0.00108 -2.12559
-0.00916 -0.01096 -2.12559 -0.00108 -0.00108 -1.97581 -0.00127 -0.00127
-0.00916 -0.01096 -0.00108 -2.12559 -0.00108 -0.00127 -1.97581 -0.00127
-0.00916 -0.01096 -0.00108 -0.00108 -2.12559 -0.00127 -0.00127 -1.97581
Atom # 2
13.19528 15.90240 0.00859 0.00859 0.00859 0.00916 0.00916 0.00916
15.90240 19.08207 0.01029 0.01029 0.01029 0.01096 0.01096 0.01096
0.00859 0.01029 -2.15416 -0.00091 -0.00091 -2.12559 -0.00108 -0.00108
0.00859 0.01029 -0.00091 -2.15416 -0.00091 -0.00108 -2.12559 -0.00108
0.00859 0.01029 -0.00091 -0.00091 -2.15416 -0.00108 -0.00108 -2.12559
0.00916 0.01096 -2.12559 -0.00108 -0.00108 -1.97581 -0.00127 -0.00127
0.00916 0.01096 -0.00108 -2.12559 -0.00108 -0.00127 -1.97581 -0.00127
0.00916 0.01096 -0.00108 -0.00108 -2.12559 -0.00127 -0.00127 -1.97581
Augmentation waves occupancies Rhoij:
Atom # 1
1.87640 -0.53333 -0.00772 -0.00772 -0.00772 0.08639 0.08639 0.08639
-0.53333 0.18092 0.09009 0.09009 0.09009 0.00236 0.00236 0.00236
-0.00772 0.09009 1.37594 -0.29282 -0.29282 0.04016 0.10039 0.10039
-0.00772 0.09009 -0.29282 1.37594 -0.29282 0.10039 0.04016 0.10039
-0.00772 0.09009 -0.29282 -0.29282 1.37594 0.10039 0.10039 0.04016
0.08639 0.00236 0.04016 0.10039 0.10039 0.03013 0.02796 0.02796
0.08639 0.00236 0.10039 0.04016 0.10039 0.02796 0.03013 0.02796
0.08639 0.00236 0.10039 0.10039 0.04016 0.02796 0.02796 0.03013
Atom # 2
1.87640 -0.53333 0.00772 0.00772 0.00772 -0.08639 -0.08639 -0.08639
-0.53333 0.18092 -0.09009 -0.09009 -0.09009 -0.00236 -0.00236 -0.00236
0.00772 -0.09009 1.37594 -0.29282 -0.29282 0.04016 0.10039 0.10039
0.00772 -0.09009 -0.29282 1.37594 -0.29282 0.10039 0.04016 0.10039
0.00772 -0.09009 -0.29282 -0.29282 1.37594 0.10039 0.10039 0.04016
-0.08639 -0.00236 0.04016 0.10039 0.10039 0.03013 0.02796 0.02796
-0.08639 -0.00236 0.10039 0.04016 0.10039 0.02796 0.03013 0.02796
-0.08639 -0.00236 0.10039 0.10039 0.04016 0.02796 0.02796 0.03013
Cartesian coordinates (bohr)
-5.88920587913720E-01 -5.88920587913720E-01 -5.88920587913720E-01
2.12892058791372E+00 2.12892058791372E+00 2.12892058791372E+00
Cartesian forces (hart/bohr); max,rms= 1.95449E-01 1.95449E-01 (free atoms)
1.95448699616845E-01 1.95448699616845E-01 1.95448699616845E-01
-1.95448699616845E-01 -1.95448699616845E-01 -1.95448699616845E-01
At the end of Broyden step 2, total energy= -1.06550424243499E+01 Ha.
fconv : WARNING -
ntime= 2 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 1.9545E-01 > tolmxf= 1.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.6930E-18; max= 4.1647E-17
0.0000 0.0000 0.0000 1 4.16469E-17 kpt; spin; max resid(k); each band:
1.26E-21 9.53E-21 9.53E-21 4.16E-17 3.83E-18 3.21E-18 3.21E-18 3.79E-19
4.68E-19 7.37E-20 1.36E-19 3.35E-18
reduced coordinates (array xred) for 2 atoms
-0.084131512559 -0.084131512559 -0.084131512559
0.304131512559 0.304131512559 0.304131512559
rms dE/dt= 1.3681E+00; max dE/dt= 1.3681E+00; dE/dt below (all hartree)
1 -1.368140897318 -1.368140897318 -1.368140897318
2 1.368140897318 1.368140897318 1.368140897318
cartesian coordinates (angstrom) at end:
1 -0.31164335279336 -0.31164335279336 -0.31164335279336
2 1.12657625402196 1.12657625402196 1.12657625402196
cartesian forces (hartree/bohr) at end:
1 0.19544869961684 0.19544869961684 0.19544869961684
2 -0.19544869961684 -0.19544869961684 -0.19544869961684
frms,max,avg= 1.9544870E-01 1.9544870E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 10.05037538253552 10.05037538253552 10.05037538253552
2 -10.05037538253552 -10.05037538253552 -10.05037538253552
frms,max,avg= 1.0050375E+01 1.0050375E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t23_MPI4o_DS6_EIG
Fermi (or HOMO) energy (hartree) = 0.46356 Average Vxc (hartree)= -0.46755
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.35552 0.33274 0.33274 0.45821 0.56997 0.70386 0.70386 0.76027
1.06418 1.14510 1.14510 1.23340
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 12.61422 Average Vxc (eV)= -12.72279
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.67412 9.05443 9.05443 12.46855 15.50954 19.15292 19.15292 20.68813
28.95782 31.15977 31.15977 33.56248
Total charge density [el/Bohr^3]
, Maximum= 3.4371E-01 at reduced coord. 0.3333 0.3333 0.3333
,Next maximum= 3.4332E-01 at reduced coord. 0.8889 0.8889 0.3889
, Minimum= 1.0715E-02 at reduced coord. 0.5278 0.5000 0.0000
,Next minimum= 1.0715E-02 at reduced coord. 0.5000 0.5278 0.0000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 8.37430624885833E+00
Hartree energy = 1.28598477394777E+00
XC energy = -3.86357980937423E+00
Ewald energy = -1.24590527483215E+01
PspCore energy = 5.49532697036698E-01
Loc. psp. energy= -6.31795725656687E+00
Spherical terms = 1.77572340797111E+00
>>>>> Internal E= -1.06550426864487E+01
-kT*entropy = -2.02479192040359E-16
>>>>>>>>> Etotal= -1.06550426864487E+01
"Double-counting" decomposition of free energy:
Band energy = 1.53636335640704E+00
Ewald energy = -1.24590527483215E+01
PspCore energy = 5.49532697036698E-01
Dble-C XC-energy= -4.10646677169201E-01
Spherical terms = 1.28760947697055E-01
>>>>> Internal E= -1.06550424243499E+01
-kT*entropy = -2.02479192040359E-16
>>>> Etotal (DC)= -1.06550424243499E+01
>Total energy in eV = -2.89938456585640E+02
>Total DC energy in eV = -2.89938449453570E+02
--------------------------------------------------------------------------------
rms coord change= 8.4132E-02 atom, delta coord (reduced):
1 -0.084131512559 -0.084131512559 -0.084131512559
2 0.084131512559 0.084131512559 0.084131512559
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.20856388E-03 sigma(3 2)= -4.65316644E-03
sigma(2 2)= -6.20856388E-03 sigma(3 1)= -4.65316644E-03
sigma(3 3)= -6.20856388E-03 sigma(2 1)= -4.65316644E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.8266E+02 GPa]
- sigma(1 1)= -1.82662225E+02 sigma(3 2)= -1.36900860E+02
- sigma(2 2)= -1.82662225E+02 sigma(3 1)= -1.36900860E+02
- sigma(3 3)= -1.82662225E+02 sigma(2 1)= -1.36900860E+02
================================================================================
== DATASET 7 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 19.360 => boxcut(ratio)= 1.84165
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 60.500 => boxcut(ratio)= 2.07719
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.6/trunk/devel-private3/tests/Pspdir/6c_lda.paw
- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.6/trunk/devel-private3/tests/Pspdir/6c_lda.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): carbon
6.00000 4.00000 20041014 znucl, zion, pspdat
7 2 1 0 467 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw2
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.11201554
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 467 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 532 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 520 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 596 , AA= 0.41313E-03 BB= 0.16949E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 87 for ikpt= 1 by node 0
P newkpt: treating 12 bands with npw= 89 for ikpt= 2 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 3 by node 0
P newkpt: treating 12 bands with npw= 86 for ikpt= 4 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 5 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 6 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 7 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 8 by node 0
P newkpt: treating 12 bands with npw= 89 for ikpt= 9 by node 0
P newkpt: treating 12 bands with npw= 90 for ikpt= 10 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 11 by node 0
P newkpt: treating 12 bands with npw= 89 for ikpt= 12 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 13 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 14 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 15 by node 0
P newkpt: treating 12 bands with npw= 89 for ikpt= 16 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 17 by node 0
P newkpt: treating 12 bands with npw= 89 for ikpt= 18 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 19 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 20 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 21 by node 0
P newkpt: treating 12 bands with npw= 90 for ikpt= 22 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 23 by node 0
P newkpt: treating 12 bands with npw= 86 for ikpt= 24 by node 0
P newkpt: treating 12 bands with npw= 89 for ikpt= 25 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 26 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 27 by node 0
P newkpt: treating 12 bands with npw= 89 for ikpt= 28 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 29 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 30 by node 0
setup2: Arith. and geom. avg. npw (full set) are 88.016 88.010
================================================================================
BROYDEN STEP NUMBER 0 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.497181117943 -1.150E+01 1.094E-01 1.606E+01 7.733E-02 7.733E-02
ETOT 2 -11.476792207333 2.039E-02 1.897E-04 1.104E-01 7.154E-03 8.449E-02
ETOT 3 -11.476780481487 1.173E-05 3.265E-05 1.523E-03 9.155E-04 8.357E-02
ETOT 4 -11.476779264020 1.217E-06 3.748E-06 1.427E-06 8.176E-05 8.349E-02
ETOT 5 -11.476779265615 -1.595E-09 6.118E-07 1.476E-08 1.275E-05 8.348E-02
ETOT 6 -11.476779265620 -5.208E-12 7.746E-08 1.028E-10 6.665E-07 8.348E-02
ETOT 7 -11.476779265620 -1.279E-13 1.254E-08 4.423E-11 1.014E-08 8.348E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 1.014E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.19435472E-03 sigma(3 2)= -1.35643471E-04
sigma(2 2)= 1.19435472E-03 sigma(3 1)= -1.35643471E-04
sigma(3 3)= 1.19435472E-03 sigma(2 1)= -1.35643471E-04
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.224287885022880
Compensation charge over fine fft grid = 0.224290522462622
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.49094 0.59230 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004
0.59230 0.71156 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003
0.00002 0.00001 -0.08608 -0.00011 -0.00011 -0.08640 -0.00013 -0.00013
0.00002 0.00001 -0.00011 -0.08608 -0.00011 -0.00013 -0.08640 -0.00013
0.00002 0.00001 -0.00011 -0.00011 -0.08608 -0.00013 -0.00013 -0.08640
0.00004 0.00003 -0.08640 -0.00013 -0.00013 -0.08251 -0.00015 -0.00015
0.00004 0.00003 -0.00013 -0.08640 -0.00013 -0.00015 -0.08251 -0.00015
0.00004 0.00003 -0.00013 -0.00013 -0.08640 -0.00015 -0.00015 -0.08251
Atom # 2
0.49094 0.59230 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004
0.59230 0.71156 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003
-0.00002 -0.00001 -0.08608 -0.00011 -0.00011 -0.08640 -0.00013 -0.00013
-0.00002 -0.00001 -0.00011 -0.08608 -0.00011 -0.00013 -0.08640 -0.00013
-0.00002 -0.00001 -0.00011 -0.00011 -0.08608 -0.00013 -0.00013 -0.08640
-0.00004 -0.00003 -0.08640 -0.00013 -0.00013 -0.08251 -0.00015 -0.00015
-0.00004 -0.00003 -0.00013 -0.08640 -0.00013 -0.00015 -0.08251 -0.00015
-0.00004 -0.00003 -0.00013 -0.00013 -0.08640 -0.00015 -0.00015 -0.08251
Total pseudopotential strength Dij (eV):
Atom # 1
13.35908 16.11733 0.00056 0.00056 0.00056 0.00099 0.00099 0.00099
16.11733 19.36265 0.00039 0.00039 0.00039 0.00086 0.00086 0.00086
0.00056 0.00039 -2.34246 -0.00286 -0.00286 -2.35100 -0.00343 -0.00343
0.00056 0.00039 -0.00286 -2.34246 -0.00286 -0.00343 -2.35100 -0.00343
0.00056 0.00039 -0.00286 -0.00286 -2.34246 -0.00343 -0.00343 -2.35100
0.00099 0.00086 -2.35100 -0.00343 -0.00343 -2.24522 -0.00409 -0.00409
0.00099 0.00086 -0.00343 -2.35100 -0.00343 -0.00409 -2.24522 -0.00409
0.00099 0.00086 -0.00343 -0.00343 -2.35100 -0.00409 -0.00409 -2.24522
Atom # 2
13.35908 16.11733 -0.00056 -0.00056 -0.00056 -0.00099 -0.00099 -0.00099
16.11733 19.36265 -0.00039 -0.00039 -0.00039 -0.00086 -0.00086 -0.00086
-0.00056 -0.00039 -2.34246 -0.00286 -0.00286 -2.35100 -0.00343 -0.00343
-0.00056 -0.00039 -0.00286 -2.34246 -0.00286 -0.00343 -2.35100 -0.00343
-0.00056 -0.00039 -0.00286 -0.00286 -2.34246 -0.00343 -0.00343 -2.35100
-0.00099 -0.00086 -2.35100 -0.00343 -0.00343 -2.24522 -0.00409 -0.00409
-0.00099 -0.00086 -0.00343 -2.35100 -0.00343 -0.00409 -2.24522 -0.00409
-0.00099 -0.00086 -0.00343 -0.00343 -2.35100 -0.00409 -0.00409 -2.24522
Augmentation waves occupancies Rhoij:
Atom # 1
1.76762 -0.15528 -0.17026 -0.17026 -0.17026 0.08309 0.08309 0.08309
-0.15528 0.05168 0.03607 0.03607 0.03607 -0.01254 -0.01254 -0.01254
-0.17026 0.03607 1.83928 0.23687 0.23687 -0.40561 -0.10483 -0.10483
-0.17026 0.03607 0.23687 1.83928 0.23687 -0.10483 -0.40561 -0.10483
-0.17026 0.03607 0.23687 0.23687 1.83928 -0.10483 -0.10483 -0.40561
0.08309 -0.01254 -0.40561 -0.10483 -0.10483 0.14201 0.03334 0.03334
0.08309 -0.01254 -0.10483 -0.40561 -0.10483 0.03334 0.14201 0.03334
0.08309 -0.01254 -0.10483 -0.10483 -0.40561 0.03334 0.03334 0.14201
Atom # 2
1.76762 -0.15528 0.17026 0.17026 0.17026 -0.08309 -0.08309 -0.08309
-0.15528 0.05168 -0.03607 -0.03607 -0.03607 0.01254 0.01254 0.01254
0.17026 -0.03607 1.83928 0.23687 0.23687 -0.40561 -0.10483 -0.10483
0.17026 -0.03607 0.23687 1.83928 0.23687 -0.10483 -0.40561 -0.10483
0.17026 -0.03607 0.23687 0.23687 1.83928 -0.10483 -0.10483 -0.40561
-0.08309 0.01254 -0.40561 -0.10483 -0.10483 0.14201 0.03334 0.03334
-0.08309 0.01254 -0.10483 -0.40561 -0.10483 0.03334 0.14201 0.03334
-0.08309 0.01254 -0.10483 -0.10483 -0.40561 0.03334 0.03334 0.14201
Unit cell characteristics :
acell= 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00
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
ucvol= 8.5750000000E+01 Bohr^3
lengths= 4.9497474683E+00 4.9497474683E+00 4.9497474683E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.54000000000000E+00 1.54000000000000E+00 1.54000000000000E+00
Cartesian forces (hart/bohr); max,rms= 8.34763E-02 8.34763E-02 (free atoms)
-8.34763115174309E-02 -8.34763115174309E-02 -8.34763115174309E-02
8.34763115174309E-02 8.34763115174309E-02 8.34763115174309E-02
At the end of Broyden step 0, total energy= -1.14767792656204E+01 Ha.
BROYDEN STEP NUMBER 1 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.528587796864 -1.153E+01 7.984E-02 2.188E+01 4.975E-02 3.373E-02
ETOT 2 -11.497384867380 3.120E-02 2.226E-02 5.728E+00 1.731E-02 1.642E-02
ETOT 3 -11.496662266691 7.226E-04 1.198E-02 5.439E+00 1.720E-03 1.470E-02
ETOT 4 -11.496728512040 -6.625E-05 1.118E-02 5.434E+00 2.602E-04 1.496E-02
ETOT 5 -11.496819297454 -9.079E-05 9.945E-03 5.434E+00 7.325E-04 1.569E-02
ETOT 6 -11.496842447144 -2.315E-05 3.235E-02 5.434E+00 3.714E-04 1.606E-02
ETOT 7 -11.496854010092 -1.156E-05 9.149E-03 5.435E+00 3.264E-04 1.639E-02
ETOT 8 -11.496868327038 -1.432E-05 4.408E-03 5.434E+00 1.484E-06 1.639E-02
ETOT 9 -11.496873146061 -4.819E-06 1.701E-03 5.434E+00 6.186E-05 1.645E-02
ETOT 10 -11.496875665103 -2.519E-06 1.512E-03 5.434E+00 4.386E-05 1.649E-02
ETOT 11 -11.496878259356 -2.594E-06 1.152E-03 5.434E+00 4.591E-05 1.654E-02
ETOT 12 -11.496878675886 -4.165E-07 7.483E-04 5.434E+00 3.162E-05 1.657E-02
ETOT 13 -11.496878974951 -2.991E-07 9.694E-04 5.434E+00 2.170E-05 1.659E-02
ETOT 14 -11.496879275431 -3.005E-07 6.983E-04 5.434E+00 1.219E-05 1.661E-02
ETOT 15 -11.496879481253 -2.058E-07 3.520E-04 5.434E+00 5.775E-06 1.661E-02
ETOT 16 -11.496879712991 -2.317E-07 3.166E-04 5.434E+00 1.878E-05 1.663E-02
ETOT 17 -11.496879836784 -1.238E-07 2.049E-04 5.434E+00 5.860E-06 1.664E-02
ETOT 18 -11.496879852740 -1.596E-08 1.861E-04 5.434E+00 1.167E-06 1.664E-02
ETOT 19 -11.496879839113 1.363E-08 1.737E-04 5.434E+00 9.332E-07 1.664E-02
ETOT 20 -11.496879786898 5.221E-08 1.276E-04 5.434E+00 1.124E-06 1.664E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64399941E-03 sigma(3 2)= -2.70991319E-05
sigma(2 2)= -1.64399941E-03 sigma(3 1)= -2.70991319E-05
sigma(3 3)= -1.64399941E-03 sigma(2 1)= -2.70991319E-05
scprqt: WARNING -
nstep= 20 was not enough SCF cycles to converge;
maximum force difference= 1.124E-06 exceeds toldff= 1.000E-06
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.244236094289384
Compensation charge over fine fft grid = 0.244241990804454
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48695 0.58710 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001
0.58710 0.70480 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001
0.00000 0.00000 -0.08126 -0.00002 -0.00002 -0.08063 -0.00003 -0.00003
0.00000 0.00000 -0.00002 -0.08126 -0.00002 -0.00003 -0.08063 -0.00003
0.00000 0.00000 -0.00002 -0.00002 -0.08126 -0.00003 -0.00003 -0.08063
0.00001 0.00001 -0.08063 -0.00003 -0.00003 -0.07563 -0.00003 -0.00003
0.00001 0.00001 -0.00003 -0.08063 -0.00003 -0.00003 -0.07563 -0.00003
0.00001 0.00001 -0.00003 -0.00003 -0.08063 -0.00003 -0.00003 -0.07563
Atom # 2
0.48695 0.58710 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001
0.58710 0.70480 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001
0.00000 0.00000 -0.08126 -0.00002 -0.00002 -0.08063 -0.00003 -0.00003
0.00000 0.00000 -0.00002 -0.08126 -0.00002 -0.00003 -0.08063 -0.00003
0.00000 0.00000 -0.00002 -0.00002 -0.08126 -0.00003 -0.00003 -0.08063
-0.00001 -0.00001 -0.08063 -0.00003 -0.00003 -0.07563 -0.00003 -0.00003
-0.00001 -0.00001 -0.00003 -0.08063 -0.00003 -0.00003 -0.07563 -0.00003
-0.00001 -0.00001 -0.00003 -0.00003 -0.08063 -0.00003 -0.00003 -0.07563
Total pseudopotential strength Dij (eV):
Atom # 1
13.25068 15.97574 0.00010 0.00010 0.00010 0.00018 0.00018 0.00018
15.97574 19.17855 0.00007 0.00007 0.00007 0.00016 0.00016 0.00016
0.00010 0.00007 -2.21124 -0.00059 -0.00059 -2.19410 -0.00071 -0.00071
0.00010 0.00007 -0.00059 -2.21124 -0.00059 -0.00071 -2.19410 -0.00071
0.00010 0.00007 -0.00059 -0.00059 -2.21124 -0.00071 -0.00071 -2.19410
0.00018 0.00016 -2.19410 -0.00071 -0.00071 -2.05795 -0.00084 -0.00084
0.00018 0.00016 -0.00071 -2.19410 -0.00071 -0.00084 -2.05795 -0.00084
0.00018 0.00016 -0.00071 -0.00071 -2.19410 -0.00084 -0.00084 -2.05795
Atom # 2
13.25068 15.97574 -0.00010 -0.00010 -0.00010 -0.00018 -0.00018 -0.00018
15.97574 19.17855 -0.00007 -0.00007 -0.00007 -0.00016 -0.00016 -0.00016
-0.00010 -0.00007 -2.21124 -0.00059 -0.00059 -2.19410 -0.00071 -0.00071
-0.00010 -0.00007 -0.00059 -2.21124 -0.00059 -0.00071 -2.19410 -0.00071
-0.00010 -0.00007 -0.00059 -0.00059 -2.21124 -0.00071 -0.00071 -2.19410
-0.00018 -0.00016 -2.19410 -0.00071 -0.00071 -2.05795 -0.00084 -0.00084
-0.00018 -0.00016 -0.00071 -2.19410 -0.00071 -0.00084 -2.05795 -0.00084
-0.00018 -0.00016 -0.00071 -0.00071 -2.19410 -0.00084 -0.00084 -2.05795
Augmentation waves occupancies Rhoij:
Atom # 1
1.90777 -0.22013 -0.02830 -0.02830 -0.02830 0.01335 0.01335 0.01335
-0.22013 0.06003 0.00565 0.00565 0.00565 -0.00210 -0.00210 -0.00210
-0.02830 0.00565 2.06537 0.05116 0.05116 -0.49560 -0.02284 -0.02284
-0.02830 0.00565 0.05116 2.06537 0.05116 -0.02284 -0.49560 -0.02284
-0.02830 0.00565 0.05116 0.05116 2.06537 -0.02284 -0.02284 -0.49560
0.01335 -0.00210 -0.49560 -0.02284 -0.02284 0.17181 0.00717 0.00717
0.01335 -0.00210 -0.02284 -0.49560 -0.02284 0.00717 0.17181 0.00717
0.01335 -0.00210 -0.02284 -0.02284 -0.49560 0.00717 0.00717 0.17181
Atom # 2
1.90777 -0.22013 0.02830 0.02830 0.02830 -0.01335 -0.01335 -0.01335
-0.22013 0.06003 -0.00565 -0.00565 -0.00565 0.00210 0.00210 0.00210
0.02830 -0.00565 2.06537 0.05116 0.05116 -0.49560 -0.02284 -0.02284
0.02830 -0.00565 0.05116 2.06537 0.05116 -0.02284 -0.49560 -0.02284
0.02830 -0.00565 0.05116 0.05116 2.06537 -0.02284 -0.02284 -0.49560
-0.01335 0.00210 -0.49560 -0.02284 -0.02284 0.17181 0.00717 0.00717
-0.01335 0.00210 -0.02284 -0.49560 -0.02284 0.00717 0.17181 0.00717
-0.01335 0.00210 -0.02284 -0.02284 -0.49560 0.00717 0.00717 0.17181
Unit cell characteristics :
acell= 6.7491855093E+00 6.7491855093E+00 6.7491855093E+00
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
ucvol= 7.6858889434E+01 Bohr^3
lengths= 4.7723948411E+00 4.7723948411E+00 4.7723948411E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
-8.04853017234510E-02 -8.04853017234510E-02 -8.04853017234510E-02
1.56530611377182E+00 1.56530611377182E+00 1.56530611377182E+00
Cartesian forces (hart/bohr); max,rms= 1.66399E-02 1.66399E-02 (free atoms)
-1.66398845608139E-02 -1.66398845608139E-02 -1.66398845608139E-02
1.66398845608139E-02 1.66398845608139E-02 1.66398845608139E-02
At the end of Broyden step 1, total energy= -1.14968797868977E+01 Ha.
BROYDEN STEP NUMBER 2 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.508838854338 -1.151E+01 2.853E-04 1.013E+01 1.256E-02 4.082E-03
ETOT 2 -11.493340294987 1.550E-02 1.796E-05 4.639E+00 1.130E-02 7.215E-03
ETOT 3 -11.492893010532 4.473E-04 4.455E-06 4.567E+00 9.935E-04 8.208E-03
ETOT 4 -11.492847007401 4.600E-05 1.389E-06 4.566E+00 1.071E-04 8.315E-03
ETOT 5 -11.492846715850 2.916E-07 2.788E-07 4.566E+00 3.421E-06 8.319E-03
ETOT 6 -11.492846780982 -6.513E-08 9.455E-08 4.566E+00 4.781E-07 8.319E-03
ETOT 7 -11.492846788283 -7.301E-09 1.975E-08 4.566E+00 1.474E-08 8.319E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 1.474E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.26084999E-03 sigma(3 2)= -7.09733094E-06
sigma(2 2)= 3.26084999E-03 sigma(3 1)= -7.09733094E-06
sigma(3 3)= 3.26084999E-03 sigma(2 1)= -7.09733094E-06
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.221680343002216
Compensation charge over fine fft grid = 0.221675987469738
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.49098 0.59238 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.59238 0.71169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08630 0.00001 0.00001 -0.08666 0.00001 0.00001
0.00000 0.00000 0.00001 -0.08630 0.00001 0.00001 -0.08666 0.00001
0.00000 0.00000 0.00001 0.00001 -0.08630 0.00001 0.00001 -0.08666
0.00000 0.00000 -0.08666 0.00001 0.00001 -0.08283 0.00001 0.00001
0.00000 0.00000 0.00001 -0.08666 0.00001 0.00001 -0.08283 0.00001
0.00000 0.00000 0.00001 0.00001 -0.08666 0.00001 0.00001 -0.08283
Atom # 2
0.49098 0.59238 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.59238 0.71169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08630 0.00001 0.00001 -0.08666 0.00001 0.00001
0.00000 0.00000 0.00001 -0.08630 0.00001 0.00001 -0.08666 0.00001
0.00000 0.00000 0.00001 0.00001 -0.08630 0.00001 0.00001 -0.08666
0.00000 0.00000 -0.08666 0.00001 0.00001 -0.08283 0.00001 0.00001
0.00000 0.00000 0.00001 -0.08666 0.00001 0.00001 -0.08283 0.00001
0.00000 0.00000 0.00001 0.00001 -0.08666 0.00001 0.00001 -0.08283
Total pseudopotential strength Dij (eV):
Atom # 1
13.36033 16.11948 -0.00005 -0.00005 -0.00005 -0.00009 -0.00009 -0.00009
16.11948 19.36603 -0.00004 -0.00004 -0.00004 -0.00008 -0.00008 -0.00008
-0.00005 -0.00004 -2.34843 0.00026 0.00026 -2.35816 0.00031 0.00031
-0.00005 -0.00004 0.00026 -2.34843 0.00026 0.00031 -2.35816 0.00031
-0.00005 -0.00004 0.00026 0.00026 -2.34843 0.00031 0.00031 -2.35816
-0.00009 -0.00008 -2.35816 0.00031 0.00031 -2.25380 0.00037 0.00037
-0.00009 -0.00008 0.00031 -2.35816 0.00031 0.00037 -2.25380 0.00037
-0.00009 -0.00008 0.00031 0.00031 -2.35816 0.00037 0.00037 -2.25380
Atom # 2
13.36033 16.11948 0.00005 0.00005 0.00005 0.00009 0.00009 0.00009
16.11948 19.36603 0.00004 0.00004 0.00004 0.00008 0.00008 0.00008
0.00005 0.00004 -2.34843 0.00026 0.00026 -2.35816 0.00031 0.00031
0.00005 0.00004 0.00026 -2.34843 0.00026 0.00031 -2.35816 0.00031
0.00005 0.00004 0.00026 0.00026 -2.34843 0.00031 0.00031 -2.35816
0.00009 0.00008 -2.35816 0.00031 0.00031 -2.25380 0.00037 0.00037
0.00009 0.00008 0.00031 -2.35816 0.00031 0.00037 -2.25380 0.00037
0.00009 0.00008 0.00031 0.00031 -2.35816 0.00037 0.00037 -2.25380
Augmentation waves occupancies Rhoij:
Atom # 1
1.76408 -0.16350 0.01580 0.01580 0.01580 -0.00718 -0.00718 -0.00718
-0.16350 0.05081 -0.00382 -0.00382 -0.00382 0.00097 0.00097 0.00097
0.01580 -0.00382 1.84569 -0.02960 -0.02960 -0.41238 0.01320 0.01320
0.01580 -0.00382 -0.02960 1.84569 -0.02960 0.01320 -0.41238 0.01320
0.01580 -0.00382 -0.02960 -0.02960 1.84569 0.01320 0.01320 -0.41238
-0.00718 0.00097 -0.41238 0.01320 0.01320 0.13820 -0.00377 -0.00377
-0.00718 0.00097 0.01320 -0.41238 0.01320 -0.00377 0.13820 -0.00377
-0.00718 0.00097 0.01320 0.01320 -0.41238 -0.00377 -0.00377 0.13820
Atom # 2
1.76408 -0.16350 -0.01580 -0.01580 -0.01580 0.00718 0.00718 0.00718
-0.16350 0.05081 0.00382 0.00382 0.00382 -0.00097 -0.00097 -0.00097
-0.01580 0.00382 1.84569 -0.02960 -0.02960 -0.41238 0.01320 0.01320
-0.01580 0.00382 -0.02960 1.84569 -0.02960 0.01320 -0.41238 0.01320
-0.01580 0.00382 -0.02960 -0.02960 1.84569 0.01320 0.01320 -0.41238
0.00718 -0.00097 -0.41238 0.01320 0.01320 0.13820 -0.00377 -0.00377
0.00718 -0.00097 0.01320 -0.41238 0.01320 -0.00377 0.13820 -0.00377
0.00718 -0.00097 0.01320 0.01320 -0.41238 -0.00377 -0.00377 0.13820
Unit cell characteristics :
acell= 6.9776383933E+00 6.9776383933E+00 6.9776383933E+00
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
ucvol= 8.4930833376E+01 Bohr^3
lengths= 4.9339354246E+00 4.9339354246E+00 4.9339354246E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
-1.18869163381799E-01 -1.18869163381799E-01 -1.18869163381799E-01
1.65394960990928E+00 1.65394960990928E+00 1.65394960990928E+00
Cartesian forces (hart/bohr); max,rms= 8.31900E-03 8.31900E-03 (free atoms)
8.31900114232213E-03 8.31900114232213E-03 8.31900114232213E-03
-8.31900114232213E-03 -8.31900114232213E-03 -8.31900114232213E-03
At the end of Broyden step 2, total energy= -1.14928467882833E+01 Ha.
fconv : WARNING -
ntime= 2 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 3.2608E-01 > tolmxf= 1.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.8425E-11; max= 1.9752E-08
-0.1250 -0.2500 0.0000 1 8.85204E-11 kpt; spin; max resid(k); each band:
4.42E-20 2.32E-16 4.28E-15 4.11E-15 3.38E-15 9.61E-17 2.06E-16 1.31E-14
3.20E-16 8.85E-11 8.26E-14 6.77E-14
-0.1250 -0.1250 0.1250 1 4.35671E-13 kpt; spin; max resid(k); each band:
1.76E-20 2.47E-17 2.59E-14 4.24E-16 4.25E-15 8.09E-16 1.68E-17 2.45E-14
1.97E-15 4.36E-13 6.90E-18 2.53E-16
-0.1250 0.5000 0.0000 1 1.36932E-14 kpt; spin; max resid(k); each band:
3.49E-20 1.09E-19 1.14E-18 5.76E-18 1.02E-16 1.58E-16 7.62E-17 1.04E-16
4.89E-17 1.37E-14 1.85E-17 4.08E-17
-0.2500 -0.3750 0.0000 1 3.05655E-09 kpt; spin; max resid(k); each band:
1.25E-18 3.23E-16 2.65E-17 4.45E-15 2.14E-16 7.31E-17 3.67E-11 1.06E-13
6.98E-16 3.99E-15 3.06E-09 9.40E-10
-0.1250 -0.3750 0.1250 1 3.56387E-16 kpt; spin; max resid(k); each band:
3.88E-20 1.92E-18 4.51E-19 4.28E-18 8.72E-17 3.56E-16 1.67E-16 1.69E-16
5.49E-17 1.80E-16 4.58E-17 6.01E-18
-0.2500 -0.2500 0.1250 1 1.97518E-08 kpt; spin; max resid(k); each band:
8.36E-19 1.44E-17 3.93E-17 2.23E-16 7.60E-17 1.76E-16 7.78E-14 5.52E-11
5.56E-17 1.38E-16 1.98E-08 5.36E-11
-0.1250 -0.2500 0.2500 1 3.71483E-16 kpt; spin; max resid(k); each band:
3.35E-20 5.09E-19 8.49E-19 5.91E-18 7.98E-17 2.98E-16 9.78E-17 1.74E-16
1.35E-16 3.71E-16 6.55E-17 1.08E-17
-0.1250 -0.1250 0.3750 1 3.54548E-16 kpt; spin; max resid(k); each band:
3.33E-20 1.08E-20 2.25E-18 1.50E-18 7.30E-18 2.82E-17 5.06E-18 1.26E-16
5.05E-17 3.55E-16 5.72E-18 1.62E-17
-0.1250 0.2500 0.0000 1 2.66240E-16 kpt; spin; max resid(k); each band:
1.51E-20 4.86E-18 3.31E-18 3.87E-18 2.66E-16 5.11E-17 5.74E-17 1.15E-16
1.03E-17 6.21E-18 2.35E-17 4.39E-18
-0.2500 0.3750 0.0000 1 3.55326E-16 kpt; spin; max resid(k); each band:
2.98E-19 1.31E-19 4.13E-19 4.44E-18 1.18E-17 3.14E-16 1.28E-16 3.55E-16
8.64E-17 2.67E-17 2.44E-16 6.21E-18
-0.3750 0.5000 0.0000 1 5.37076E-14 kpt; spin; max resid(k); each band:
3.76E-20 6.20E-19 9.63E-19 3.13E-18 8.13E-19 1.37E-18 7.26E-17 1.44E-16
8.31E-17 2.08E-16 1.04E-17 5.37E-14
-0.2500 0.5000 0.1250 1 6.41305E-11 kpt; spin; max resid(k); each band:
2.87E-19 4.06E-18 2.86E-18 1.13E-18 2.53E-16 8.43E-16 7.73E-17 1.22E-16
2.35E-16 6.41E-11 5.08E-16 4.56E-15
-0.3750 -0.3750 0.1250 1 6.47661E-17 kpt; spin; max resid(k); each band:
7.13E-20 5.10E-19 4.47E-18 1.22E-19 5.69E-19 3.25E-18 6.48E-17 1.27E-17
6.08E-18 2.23E-17 1.73E-17 1.64E-17
-0.2500 -0.3750 0.2500 1 4.61996E-11 kpt; spin; max resid(k); each band:
4.42E-19 1.61E-18 1.78E-19 1.14E-18 7.48E-17 9.69E-15 1.57E-16 1.48E-16
2.96E-16 4.62E-11 1.49E-15 2.18E-15
-0.1250 -0.3750 0.3750 1 2.98363E-11 kpt; spin; max resid(k); each band:
1.09E-18 1.80E-17 4.74E-18 1.76E-18 2.03E-16 8.27E-16 3.80E-17 9.59E-17
5.04E-16 2.98E-11 2.86E-15 2.51E-14
-0.2500 -0.2500 0.3750 1 1.62293E-16 kpt; spin; max resid(k); each band:
8.26E-20 4.13E-18 5.42E-19 6.29E-19 5.28E-18 1.81E-17 4.85E-17 1.62E-16
3.12E-17 3.35E-18 7.40E-17 7.96E-18
-0.1250 -0.2500 0.5000 1 4.99787E-16 kpt; spin; max resid(k); each band:
1.88E-20 8.70E-18 1.22E-18 3.69E-18 1.71E-17 6.56E-17 7.65E-17 1.19E-16
4.11E-17 5.00E-16 1.04E-16 1.02E-17
-0.1250 -0.1250 -0.3750 1 7.11156E-17 kpt; spin; max resid(k); each band:
1.12E-20 1.10E-17 4.48E-18 2.02E-18 4.24E-17 6.85E-18 3.43E-17 7.11E-17
3.68E-17 9.07E-19 2.22E-17 8.07E-18
-0.1250 0.0000 0.0000 1 2.41048E-16 kpt; spin; max resid(k); each band:
1.20E-21 5.41E-17 7.47E-18 6.76E-17 2.41E-16 3.22E-18 2.34E-17 1.16E-16
5.34E-18 2.03E-18 1.76E-19 2.24E-18
0.5000 0.5000 0.1250 1 1.83945E-16 kpt; spin; max resid(k); each band:
6.19E-20 1.54E-17 1.04E-17 1.64E-19 9.89E-19 1.60E-18 1.84E-16 7.31E-17
3.86E-17 2.29E-17 1.94E-17 1.60E-16
-0.3750 0.5000 0.2500 1 1.14418E-11 kpt; spin; max resid(k); each band:
1.26E-19 5.35E-18 8.96E-19 1.22E-18 1.49E-16 1.44E-15 6.43E-17 2.64E-16
6.48E-16 1.14E-11 5.10E-16 2.77E-16
-0.3750 -0.3750 0.3750 1 3.38075E-16 kpt; spin; max resid(k); each band:
3.96E-20 2.01E-17 5.51E-18 1.67E-18 1.11E-17 2.94E-17 3.15E-17 3.38E-16
7.60E-17 3.02E-18 5.57E-17 4.24E-19
-0.2500 -0.3750 0.5000 1 2.87666E-16 kpt; spin; max resid(k); each band:
4.26E-21 2.75E-17 9.34E-18 3.32E-18 1.57E-16 5.00E-17 6.94E-17 1.62E-16
6.28E-17 2.88E-16 4.41E-17 3.60E-17
-0.1250 -0.3750 -0.3750 1 3.93732E-10 kpt; spin; max resid(k); each band:
4.16E-19 3.34E-17 5.38E-17 1.94E-16 6.74E-17 1.35E-17 8.64E-14 4.55E-11
5.24E-16 7.40E-17 3.94E-10 4.60E-11
-0.2500 -0.2500 -0.3750 1 7.77030E-17 kpt; spin; max resid(k); each band:
5.03E-21 2.05E-17 1.21E-17 1.87E-18 1.07E-17 3.87E-17 3.32E-17 7.77E-17
3.49E-17 3.94E-19 1.11E-17 1.45E-17
-0.1250 -0.2500 -0.2500 1 7.75849E-12 kpt; spin; max resid(k); each band:
1.89E-20 3.63E-17 3.24E-15 7.86E-16 9.56E-15 2.12E-16 2.58E-17 6.87E-14
8.96E-16 7.76E-12 2.90E-17 1.19E-15
-0.1250 -0.1250 -0.1250 1 2.40452E-16 kpt; spin; max resid(k); each band:
2.02E-21 4.70E-18 6.89E-18 6.89E-18 2.40E-16 4.07E-18 4.07E-18 8.13E-17
3.61E-18 2.51E-19 2.51E-19 6.34E-19
-0.3750 0.0000 0.0000 1 1.12076E-12 kpt; spin; max resid(k); each band:
2.89E-18 2.95E-17 8.35E-19 9.13E-18 2.30E-17 3.53E-18 9.43E-18 2.63E-16
1.12E-12 1.03E-18 1.91E-15 6.44E-16
0.5000 0.5000 0.3750 1 1.50356E-16 kpt; spin; max resid(k); each band:
4.58E-21 7.95E-19 1.84E-18 2.73E-18 2.27E-17 1.62E-17 2.80E-18 1.50E-16
2.48E-17 9.12E-17 5.19E-17 7.22E-18
-0.3750 -0.3750 -0.3750 1 3.56981E-12 kpt; spin; max resid(k); each band:
1.63E-19 1.29E-18 7.59E-19 7.59E-19 2.75E-18 6.85E-18 6.85E-18 2.46E-15
5.91E-15 3.57E-12 1.35E-18 1.19E-18
reduced coordinates (array xred) for 2 atoms
-0.017035729954 -0.017035729954 -0.017035729954
0.237035729954 0.237035729954 0.237035729954
rms dE/dt= 5.8047E-02; max dE/dt= 5.8047E-02; dE/dt below (all hartree)
1 -0.058046981765 -0.058046981765 -0.058046981765
2 0.058046981765 0.058046981765 0.058046981765
cartesian coordinates (angstrom) at end:
1 -0.06310444016174 -0.06310444016174 -0.06310444016174
2 0.87803734139034 0.87803734139034 0.87803734139034
cartesian forces (hartree/bohr) at end:
1 0.00829242596638 0.00829242596638 0.00829242596638
2 -0.00829242596638 -0.00829242596638 -0.00829242596638
frms,max,avg= 8.2924260E-03 8.2924260E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.42641365205981 0.42641365205981 0.42641365205981
2 -0.42641365205981 -0.42641365205981 -0.42641365205981
frms,max,avg= 4.2641365E-01 4.2641365E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.977638393307 6.977638393307 6.977638393307 bohr
= 3.692407207520 3.692407207520 3.692407207520 angstroms
prteigrs : about to open file t23_MPI4o_DS7_EIG
Fermi (or HOMO) energy (hartree) = 0.32342 Average Vxc (hartree)= -0.50300
Eigenvalues (hartree) for nkpt= 30 k points:
kpt# 1, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.35348 0.15682 0.23966 0.26280 0.53044 0.64713 0.64984 0.75237
1.01513 1.03982 1.23510 1.29258
kpt# 2, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
-0.35347 0.15492 0.23245 0.27388 0.52666 0.63945 0.65969 0.75529
1.01754 1.03452 1.23030 1.29451
kpt# 3, nband= 12, wtk= 0.04688, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.21229 -0.09856 0.18798 0.22056 0.59029 0.66480 0.66947 0.84073
1.02011 1.13273 1.23652 1.24763
kpt# 4, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.27670 0.07233 0.15210 0.17460 0.50607 0.64364 0.76339 0.76659
1.04436 1.08168 1.35689 1.42228
kpt# 5, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.24072 -0.00728 0.11523 0.20209 0.60198 0.65619 0.74230 0.77826
1.01073 1.08695 1.22339 1.39580
kpt# 6, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 0.1250 (reduced coord)
-0.27663 0.06842 0.16436 0.16700 0.50250 0.64530 0.76193 0.77382
1.04060 1.08241 1.34576 1.42680
kpt# 7, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.2500 (reduced coord)
-0.24068 -0.00845 0.11959 0.19861 0.59519 0.66276 0.73595 0.79058
1.00562 1.08730 1.22157 1.39197
kpt# 8, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-0.21221 -0.09894 0.19920 0.20932 0.58507 0.65902 0.68102 0.84625
1.01538 1.13337 1.22372 1.25616
kpt# 9, nband= 12, wtk= 0.04688, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.31500 0.06412 0.18300 0.27789 0.59716 0.62760 0.65847 0.79746
1.02940 1.05557 1.13360 1.33141
kpt# 10, nband= 12, wtk= 0.04688, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.17768 -0.06703 0.06716 0.19621 0.56401 0.72644 0.77005 0.82477
0.92916 1.15116 1.15790 1.41725
kpt# 11, nband= 12, wtk= 0.04688, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.16708 -0.03767 0.08289 0.13715 0.49905 0.56467 0.85133 0.86432
1.06618 1.10370 1.37449 1.47670
kpt# 12, nband= 12, wtk= 0.04688, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.14186 -0.05499 0.04373 0.12467 0.58779 0.69742 0.74787 0.82914
0.98444 1.10666 1.29682 1.43221
kpt# 13, nband= 12, wtk= 0.02344, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-0.16687 -0.03951 0.09023 0.13146 0.49441 0.56898 0.85815 0.86198
1.05316 1.11576 1.36183 1.48390
kpt# 14, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.2500 (reduced coord)
-0.14208 -0.05655 0.05296 0.11670 0.58168 0.70485 0.74877 0.83033
0.98292 1.10675 1.29210 1.43086
kpt# 15, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-0.14260 -0.05398 0.04735 0.12025 0.58764 0.69788 0.74800 0.82561
0.99255 1.10176 1.29789 1.42905
kpt# 16, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 0.3750 (reduced coord)
-0.17840 -0.06625 0.07368 0.18813 0.55892 0.74061 0.75852 0.83405
0.92610 1.14091 1.16161 1.42257
kpt# 17, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.5000 (reduced coord)
-0.24095 -0.00633 0.12363 0.19102 0.60388 0.65537 0.73912 0.77978
1.01631 1.08103 1.22488 1.39945
kpt# 18, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 -0.3750 (reduced coord)
-0.31505 0.06552 0.19078 0.26523 0.62034 0.62062 0.64286 0.79632
1.03345 1.04848 1.14146 1.33387
kpt# 19, nband= 12, wtk= 0.02344, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.39270 0.24738 0.30482 0.32342 0.54136 0.56133 0.56876 0.76161
0.99146 1.15389 1.15475 1.23189
kpt# 20, nband= 12, wtk= 0.02344, kpt= 0.5000 0.5000 0.1250 (reduced coord)
-0.16775 -0.03559 0.08637 0.13181 0.49588 0.56781 0.85835 0.85841
1.05068 1.11979 1.36880 1.48344
kpt# 21, nband= 12, wtk= 0.04688, kpt= -0.3750 0.5000 0.2500 (reduced coord)
-0.14512 -0.04691 0.04592 0.11673 0.58365 0.69921 0.74940 0.82891
0.98504 1.10616 1.30107 1.42735
kpt# 22, nband= 12, wtk= 0.02344, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-0.18051 -0.05836 0.06663 0.18944 0.55958 0.73303 0.76751 0.81428
0.94001 1.14935 1.15914 1.42055
kpt# 23, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.5000 (reduced coord)
-0.24143 -0.00044 0.11671 0.19259 0.60169 0.65243 0.74466 0.77363
1.01581 1.08659 1.22697 1.39809
kpt# 24, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.3750 -0.3750 (reduced coord)
-0.27684 0.07873 0.15150 0.16811 0.50521 0.64479 0.76093 0.76668
1.03800 1.08932 1.36424 1.42031
kpt# 25, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 -0.3750 (reduced coord)
-0.31516 0.07156 0.18273 0.26777 0.61264 0.61889 0.64808 0.79187
1.04019 1.05564 1.13554 1.33604
kpt# 26, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.2500 -0.2500 (reduced coord)
-0.35350 0.16530 0.23432 0.25825 0.53115 0.64276 0.65274 0.74977
1.01985 1.03898 1.24287 1.28654
kpt# 27, nband= 12, wtk= 0.00781, kpt= -0.1250 -0.1250 -0.1250 (reduced coord)
-0.39270 0.25968 0.30642 0.30642 0.55754 0.55778 0.55778 0.75988
0.99348 1.15904 1.15904 1.22245
kpt# 28, nband= 12, wtk= 0.02344, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.27799 -0.03472 0.24144 0.25767 0.60069 0.61525 0.63418 0.84891
1.03317 1.15505 1.16505 1.17476
kpt# 29, nband= 12, wtk= 0.02344, kpt= 0.5000 0.5000 0.3750 (reduced coord)
-0.21485 -0.09102 0.18963 0.21311 0.58729 0.66401 0.66564 0.83217
1.03403 1.12779 1.24430 1.25344
kpt# 30, nband= 12, wtk= 0.00781, kpt= -0.3750 -0.3750 -0.3750 (reduced coord)
-0.27860 -0.02881 0.24647 0.24647 0.60599 0.61792 0.61792 0.83812
1.04576 1.16335 1.17266 1.17266
Fermi (or HOMO) energy (eV) = 8.80064 Average Vxc (eV)= -13.68729
Eigenvalues ( eV ) for nkpt= 30 k points:
kpt# 1, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-9.61861 4.26739 6.52153 7.15128 14.43411 17.60930 17.68311 20.47294
27.62317 28.29484 33.60876 35.17289
kpt# 2, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
-9.61837 4.21547 6.32534 7.45257 14.33113 17.40040 17.95116 20.55243
27.68872 28.15065 33.47805 35.22545
kpt# 3, nband= 12, wtk= 0.04688, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-5.77673 -2.68197 5.11530 6.00168 16.06271 18.09016 18.21708 22.87752
27.75868 30.82312 33.64753 33.94983
kpt# 4, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-7.52927 1.96815 4.13879 4.75098 13.77076 17.51422 20.77300 20.85992
28.41841 29.43403 36.92275 38.70210
kpt# 5, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-6.55031 -0.19820 3.13551 5.49906 16.38070 17.85582 20.19908 21.17753
27.50342 29.57734 33.29020 37.98167
kpt# 6, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 0.1250 (reduced coord)
-7.52759 1.86182 4.47238 4.54438 13.67373 17.55960 20.73325 21.05681
28.31618 29.45378 36.61986 38.82528
kpt# 7, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.2500 (reduced coord)
-6.54937 -0.23006 3.25432 5.40447 16.19595 18.03452 20.02625 21.51268
27.36431 29.58693 33.24054 37.87742
kpt# 8, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-5.77441 -2.69230 5.42053 5.69599 15.92050 17.93273 18.53151 23.02772
27.62987 30.84068 33.29915 34.18189
kpt# 9, nband= 12, wtk= 0.04688, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-8.57152 1.74485 4.97980 7.56175 16.24968 17.07784 17.91785 21.69994
28.01147 28.72340 30.84686 36.22946
kpt# 10, nband= 12, wtk= 0.04688, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-4.83481 -1.82389 1.82753 5.33916 15.34749 19.76740 20.95406 22.44306
25.28371 31.32463 31.50797 38.56545
kpt# 11, nband= 12, wtk= 0.04688, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-4.54641 -1.02494 2.25555 3.73212 13.57985 15.36554 23.16584 23.51931
29.01224 30.03333 37.40183 40.18311
kpt# 12, nband= 12, wtk= 0.04688, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-3.86030 -1.49628 1.18982 3.39239 15.99460 18.97780 20.35053 22.56217
26.78802 30.11375 35.28831 38.97250
kpt# 13, nband= 12, wtk= 0.02344, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-4.54064 -1.07522 2.45528 3.57707 13.45345 15.48264 23.35137 23.45577
28.65805 30.36125 37.05717 40.37893
kpt# 14, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.2500 (reduced coord)
-3.86629 -1.53877 1.44119 3.17546 15.82821 19.17986 20.37514 22.59437
26.74661 30.11615 35.15980 38.93570
kpt# 15, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-3.88037 -1.46898 1.28854 3.27214 15.99056 18.99030 20.35403 22.46610
27.00855 29.98045 35.31726 38.88644
kpt# 16, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 0.3750 (reduced coord)
-4.85442 -1.80278 2.00496 5.11931 15.20892 20.15312 20.64031 22.69565
25.20037 31.04584 31.60901 38.71015
kpt# 17, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.5000 (reduced coord)
-6.55669 -0.17216 3.36420 5.19801 16.43237 17.83342 20.11257 21.21895
27.65507 29.41638 33.33067 38.08108
kpt# 18, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 -0.3750 (reduced coord)
-8.57308 1.78297 5.19142 7.21723 16.88026 16.88782 17.49313 21.66907
28.12157 28.53058 31.06066 36.29642
kpt# 19, nband= 12, wtk= 0.02344, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-10.68585 6.73160 8.29460 8.80064 14.73126 15.27469 15.47673 20.72443
26.97907 31.39883 31.42223 33.52155
kpt# 20, nband= 12, wtk= 0.02344, kpt= 0.5000 0.5000 0.1250 (reduced coord)
-4.56468 -0.96839 2.35033 3.58679 13.49362 15.45091 23.35701 23.35846
28.59057 30.47093 37.24685 40.36642
kpt# 21, nband= 12, wtk= 0.04688, kpt= -0.3750 0.5000 0.2500 (reduced coord)
-3.94903 -1.27659 1.24957 3.17633 15.88197 19.02648 20.39228 22.55575
26.80437 30.10025 35.40392 38.84020
kpt# 22, nband= 12, wtk= 0.02344, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-4.91194 -1.58797 1.81297 5.15480 15.22684 19.94680 20.88489 22.15764
25.57901 31.27550 31.54192 38.65520
kpt# 23, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.5000 (reduced coord)
-6.56970 -0.01198 3.17592 5.24054 16.37284 17.75352 20.26327 21.05167
27.64161 29.56756 33.38752 38.04386
kpt# 24, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.3750 -0.3750 (reduced coord)
-7.53313 2.14224 4.12264 4.57458 13.74759 17.54560 20.70599 20.86247
28.24537 29.64196 37.12285 38.64871
kpt# 25, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 -0.3750 (reduced coord)
-8.57606 1.94729 4.97234 7.28635 16.67071 16.84088 17.63514 21.54779
28.30505 28.72534 30.89953 36.35548
kpt# 26, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.2500 -0.2500 (reduced coord)
-9.61932 4.49792 6.37618 7.02723 14.45333 17.49033 17.76189 20.40228
27.75162 28.27200 33.82025 35.00848
kpt# 27, nband= 12, wtk= 0.00781, kpt= -0.1250 -0.1250 -0.1250 (reduced coord)
-10.68590 7.06618 8.33798 8.33798 15.17131 15.17795 15.17795 20.67742
27.03409 31.53897 31.53897 33.26461
kpt# 28, nband= 12, wtk= 0.02344, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-7.56462 -0.94477 6.56986 7.01162 16.34558 16.74173 17.25695 23.09996
28.11402 31.43062 31.70266 31.96674
kpt# 29, nband= 12, wtk= 0.02344, kpt= 0.5000 0.5000 0.3750 (reduced coord)
-5.84631 -2.47671 5.16016 5.79915 15.98099 18.06873 18.11305 22.64438
28.13751 30.68864 33.85923 34.10793
kpt# 30, nband= 12, wtk= 0.00781, kpt= -0.3750 -0.3750 -0.3750 (reduced coord)
-7.58100 -0.78390 6.70678 6.70678 16.48976 16.81453 16.81453 22.80628
28.45648 31.65650 31.90976 31.90976
Total charge density [el/Bohr^3]
, Maximum= 2.6476E-01 at reduced coord. 0.0278 0.0278 0.3333
,Next maximum= 2.6476E-01 at reduced coord. 0.8333 0.0278 0.0278
, Minimum= 1.2252E-02 at reduced coord. 0.7500 0.7222 0.2222
,Next minimum= 1.2252E-02 at reduced coord. 0.7222 0.7500 0.2222
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 6.63121762576522E+00
Hartree energy = 9.93443997483175E-01
XC energy = -4.13742218084561E+00
Ewald energy = -1.23512321917917E+01
PspCore energy = 5.54832996423763E-01
Loc. psp. energy= -5.34539356491641E+00
Spherical terms = 1.73909325124962E+00
>>>>>>>>> Etotal= -1.19154600666320E+01
"Double-counting" decomposition of free energy:
Band energy = 2.00362985839408E-01
Ewald energy = -1.23512321917917E+01
PspCore energy = 5.54832996423763E-01
Dble-C XC-energy= -2.52670479732009E-02
Spherical terms = 1.28456469218510E-01
>>>> Etotal (DC)= -1.14928467882833E+01
>Total energy in eV = -3.24236157741624E+02
>Total DC energy in eV = -3.12736265600144E+02
--------------------------------------------------------------------------------
rms coord change= 1.7036E-02 atom, delta coord (reduced):
1 -0.017035729954 -0.017035729954 -0.017035729954
2 0.017035729954 0.017035729954 0.017035729954
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.26084999E-03 sigma(3 2)= -7.09733094E-06
sigma(2 2)= 3.26084999E-03 sigma(3 1)= -7.09733094E-06
sigma(3 3)= 3.26084999E-03 sigma(2 1)= -7.09733094E-06
-Cartesian components of stress tensor (GPa) [Pressure= -9.5938E+01 GPa]
- sigma(1 1)= 9.59375027E+01 sigma(3 2)= -2.08810650E-01
- sigma(2 2)= 9.59375027E+01 sigma(3 1)= -2.08810650E-01
- sigma(3 3)= 9.59375027E+01 sigma(2 1)= -2.08810650E-01
================================================================================
== DATASET 8 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 19.360 => boxcut(ratio)= 1.84165
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 60.500 => boxcut(ratio)= 2.07719
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 87 for ikpt= 1 by node 0
P newkpt: treating 12 bands with npw= 89 for ikpt= 2 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 3 by node 0
P newkpt: treating 12 bands with npw= 86 for ikpt= 4 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 5 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 6 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 7 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 8 by node 0
P newkpt: treating 12 bands with npw= 89 for ikpt= 9 by node 0
P newkpt: treating 12 bands with npw= 90 for ikpt= 10 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 11 by node 0
P newkpt: treating 12 bands with npw= 89 for ikpt= 12 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 13 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 14 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 15 by node 0
P newkpt: treating 12 bands with npw= 89 for ikpt= 16 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 17 by node 0
P newkpt: treating 12 bands with npw= 89 for ikpt= 18 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 19 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 20 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 21 by node 0
P newkpt: treating 12 bands with npw= 90 for ikpt= 22 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 23 by node 0
P newkpt: treating 12 bands with npw= 86 for ikpt= 24 by node 0
P newkpt: treating 12 bands with npw= 89 for ikpt= 25 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 26 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 27 by node 0
P newkpt: treating 12 bands with npw= 89 for ikpt= 28 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 29 by node 0
P newkpt: treating 12 bands with npw= 88 for ikpt= 30 by node 0
setup2: Arith. and geom. avg. npw (full set) are 88.016 88.010
================================================================================
BROYDEN STEP NUMBER 0 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.497181117943 -1.150E+01 1.094E-01 1.606E+01 7.733E-02 7.733E-02
ETOT 2 -11.478315190848 1.887E-02 1.704E-04 1.198E+00 4.795E-03 8.213E-02
ETOT 3 -11.476786294662 1.529E-03 4.285E-05 1.263E-02 1.461E-03 8.359E-02
ETOT 4 -11.476779281783 7.013E-06 4.367E-06 1.216E-04 1.075E-04 8.348E-02
ETOT 5 -11.476779185112 9.667E-08 7.651E-07 3.751E-06 5.382E-06 8.348E-02
ETOT 6 -11.476779265581 -8.047E-08 8.927E-08 2.655E-08 5.481E-07 8.348E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 5.481E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.19436448E-03 sigma(3 2)= -1.35638958E-04
sigma(2 2)= 1.19436448E-03 sigma(3 1)= -1.35638958E-04
sigma(3 3)= 1.19436448E-03 sigma(2 1)= -1.35638958E-04
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.224277488726596
Compensation charge over fine fft grid = 0.224290342964678
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.49094 0.59230 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004
0.59230 0.71156 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003
0.00002 0.00001 -0.08608 -0.00011 -0.00011 -0.08640 -0.00013 -0.00013
0.00002 0.00001 -0.00011 -0.08608 -0.00011 -0.00013 -0.08640 -0.00013
0.00002 0.00001 -0.00011 -0.00011 -0.08608 -0.00013 -0.00013 -0.08640
0.00004 0.00003 -0.08640 -0.00013 -0.00013 -0.08251 -0.00015 -0.00015
0.00004 0.00003 -0.00013 -0.08640 -0.00013 -0.00015 -0.08251 -0.00015
0.00004 0.00003 -0.00013 -0.00013 -0.08640 -0.00015 -0.00015 -0.08251
Atom # 2
0.49094 0.59230 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004
0.59230 0.71156 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003
-0.00002 -0.00001 -0.08608 -0.00011 -0.00011 -0.08640 -0.00013 -0.00013
-0.00002 -0.00001 -0.00011 -0.08608 -0.00011 -0.00013 -0.08640 -0.00013
-0.00002 -0.00001 -0.00011 -0.00011 -0.08608 -0.00013 -0.00013 -0.08640
-0.00004 -0.00003 -0.08640 -0.00013 -0.00013 -0.08251 -0.00015 -0.00015
-0.00004 -0.00003 -0.00013 -0.08640 -0.00013 -0.00015 -0.08251 -0.00015
-0.00004 -0.00003 -0.00013 -0.00013 -0.08640 -0.00015 -0.00015 -0.08251
Total pseudopotential strength Dij (eV):
Atom # 1
13.35908 16.11733 0.00056 0.00056 0.00056 0.00099 0.00099 0.00099
16.11733 19.36265 0.00039 0.00039 0.00039 0.00086 0.00086 0.00086
0.00056 0.00039 -2.34246 -0.00286 -0.00286 -2.35100 -0.00343 -0.00343
0.00056 0.00039 -0.00286 -2.34246 -0.00286 -0.00343 -2.35100 -0.00343
0.00056 0.00039 -0.00286 -0.00286 -2.34246 -0.00343 -0.00343 -2.35100
0.00099 0.00086 -2.35100 -0.00343 -0.00343 -2.24522 -0.00409 -0.00409
0.00099 0.00086 -0.00343 -2.35100 -0.00343 -0.00409 -2.24522 -0.00409
0.00099 0.00086 -0.00343 -0.00343 -2.35100 -0.00409 -0.00409 -2.24522
Atom # 2
13.35908 16.11733 -0.00056 -0.00056 -0.00056 -0.00099 -0.00099 -0.00099
16.11733 19.36265 -0.00039 -0.00039 -0.00039 -0.00086 -0.00086 -0.00086
-0.00056 -0.00039 -2.34246 -0.00286 -0.00286 -2.35100 -0.00343 -0.00343
-0.00056 -0.00039 -0.00286 -2.34246 -0.00286 -0.00343 -2.35100 -0.00343
-0.00056 -0.00039 -0.00286 -0.00286 -2.34246 -0.00343 -0.00343 -2.35100
-0.00099 -0.00086 -2.35100 -0.00343 -0.00343 -2.24522 -0.00409 -0.00409
-0.00099 -0.00086 -0.00343 -2.35100 -0.00343 -0.00409 -2.24522 -0.00409
-0.00099 -0.00086 -0.00343 -0.00343 -2.35100 -0.00409 -0.00409 -2.24522
Augmentation waves occupancies Rhoij:
Atom # 1
1.76761 -0.15528 -0.17026 -0.17026 -0.17026 0.08309 0.08309 0.08309
-0.15528 0.05168 0.03607 0.03607 0.03607 -0.01254 -0.01254 -0.01254
-0.17026 0.03607 1.83929 0.23687 0.23687 -0.40561 -0.10483 -0.10483
-0.17026 0.03607 0.23687 1.83929 0.23687 -0.10483 -0.40561 -0.10483
-0.17026 0.03607 0.23687 0.23687 1.83929 -0.10483 -0.10483 -0.40561
0.08309 -0.01254 -0.40561 -0.10483 -0.10483 0.14201 0.03334 0.03334
0.08309 -0.01254 -0.10483 -0.40561 -0.10483 0.03334 0.14201 0.03334
0.08309 -0.01254 -0.10483 -0.10483 -0.40561 0.03334 0.03334 0.14201
Atom # 2
1.76761 -0.15528 0.17026 0.17026 0.17026 -0.08309 -0.08309 -0.08309
-0.15528 0.05168 -0.03607 -0.03607 -0.03607 0.01254 0.01254 0.01254
0.17026 -0.03607 1.83929 0.23687 0.23687 -0.40561 -0.10483 -0.10483
0.17026 -0.03607 0.23687 1.83929 0.23687 -0.10483 -0.40561 -0.10483
0.17026 -0.03607 0.23687 0.23687 1.83929 -0.10483 -0.10483 -0.40561
-0.08309 0.01254 -0.40561 -0.10483 -0.10483 0.14201 0.03334 0.03334
-0.08309 0.01254 -0.10483 -0.40561 -0.10483 0.03334 0.14201 0.03334
-0.08309 0.01254 -0.10483 -0.10483 -0.40561 0.03334 0.03334 0.14201
Unit cell characteristics :
acell= 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00
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
ucvol= 8.5750000000E+01 Bohr^3
lengths= 4.9497474683E+00 4.9497474683E+00 4.9497474683E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.54000000000000E+00 1.54000000000000E+00 1.54000000000000E+00
Cartesian forces (hart/bohr); max,rms= 8.34764E-02 8.34764E-02 (free atoms)
-8.34763547709922E-02 -8.34763547709922E-02 -8.34763547709922E-02
8.34763547709922E-02 8.34763547709922E-02 8.34763547709922E-02
At the end of Broyden step 0, total energy= -1.14767792655810E+01 Ha.
BROYDEN STEP NUMBER 1 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.528277450435 -1.153E+01 6.204E-02 2.186E+01 5.016E-02 3.332E-02
ETOT 2 -11.510762654738 1.751E-02 2.798E-02 1.257E+00 1.057E-02 2.274E-02
ETOT 3 -11.509050198749 1.712E-03 1.901E-02 6.817E-02 5.779E-03 1.696E-02
ETOT 4 -11.509117929490 -6.773E-05 1.774E-02 2.185E-03 1.313E-03 1.565E-02
ETOT 5 -11.509160233974 -4.230E-05 2.371E-02 6.138E-05 2.281E-04 1.588E-02
ETOT 6 -11.509180496454 -2.026E-05 1.595E-02 2.375E-05 3.400E-04 1.622E-02
ETOT 7 -11.509197283312 -1.679E-05 7.091E-03 4.913E-05 2.114E-04 1.643E-02
ETOT 8 -11.509208219432 -1.094E-05 5.611E-03 2.253E-04 1.901E-04 1.662E-02
ETOT 9 -11.509210804478 -2.585E-06 6.899E-03 1.082E-05 1.771E-05 1.664E-02
ETOT 10 -11.509213695148 -2.891E-06 1.882E-03 4.289E-06 2.837E-05 1.667E-02
ETOT 11 -11.509215318132 -1.623E-06 2.091E-03 2.752E-06 3.728E-05 1.670E-02
ETOT 12 -11.509216303872 -9.857E-07 1.064E-03 5.436E-06 3.103E-05 1.673E-02
ETOT 13 -11.509216567668 -2.638E-07 3.175E-04 4.830E-06 1.627E-05 1.675E-02
ETOT 14 -11.509216797805 -2.301E-07 4.058E-04 1.948E-06 6.148E-06 1.676E-02
ETOT 15 -11.509216968869 -1.711E-07 3.790E-04 7.134E-08 1.571E-05 1.677E-02
ETOT 16 -11.509217113343 -1.445E-07 3.962E-04 4.304E-07 1.898E-05 1.679E-02
ETOT 17 -11.509217207743 -9.440E-08 2.495E-04 3.499E-07 5.113E-07 1.679E-02
ETOT 18 -11.509217259507 -5.176E-08 2.070E-04 1.989E-07 1.187E-07 1.679E-02
At SCF step 18, forces are converged :
for the second time, max diff in force= 1.187E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.10045198E-04 sigma(3 2)= -4.50325249E-05
sigma(2 2)= 3.10045198E-04 sigma(3 1)= -4.50325249E-05
sigma(3 3)= 3.10045198E-04 sigma(2 1)= -4.50325249E-05
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.241745106500358
Compensation charge over fine fft grid = 0.241754521492986
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48766 0.58803 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001
0.58803 0.70601 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001
0.00000 0.00000 -0.08216 -0.00002 -0.00002 -0.08171 -0.00003 -0.00003
0.00000 0.00000 -0.00002 -0.08216 -0.00002 -0.00003 -0.08171 -0.00003
0.00000 0.00000 -0.00002 -0.00002 -0.08216 -0.00003 -0.00003 -0.08171
0.00001 0.00001 -0.08171 -0.00003 -0.00003 -0.07691 -0.00003 -0.00003
0.00001 0.00001 -0.00003 -0.08171 -0.00003 -0.00003 -0.07691 -0.00003
0.00001 0.00001 -0.00003 -0.00003 -0.08171 -0.00003 -0.00003 -0.07691
Atom # 2
0.48766 0.58803 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001
0.58803 0.70601 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001
0.00000 0.00000 -0.08216 -0.00002 -0.00002 -0.08171 -0.00003 -0.00003
0.00000 0.00000 -0.00002 -0.08216 -0.00002 -0.00003 -0.08171 -0.00003
0.00000 0.00000 -0.00002 -0.00002 -0.08216 -0.00003 -0.00003 -0.08171
-0.00001 -0.00001 -0.08171 -0.00003 -0.00003 -0.07691 -0.00003 -0.00003
-0.00001 -0.00001 -0.00003 -0.08171 -0.00003 -0.00003 -0.07691 -0.00003
-0.00001 -0.00001 -0.00003 -0.00003 -0.08171 -0.00003 -0.00003 -0.07691
Total pseudopotential strength Dij (eV):
Atom # 1
13.26997 16.00103 0.00011 0.00011 0.00011 0.00019 0.00019 0.00019
16.00103 19.21155 0.00008 0.00008 0.00008 0.00017 0.00017 0.00017
0.00011 0.00008 -2.23567 -0.00059 -0.00059 -2.22331 -0.00071 -0.00071
0.00011 0.00008 -0.00059 -2.23567 -0.00059 -0.00071 -2.22331 -0.00071
0.00011 0.00008 -0.00059 -0.00059 -2.23567 -0.00071 -0.00071 -2.22331
0.00019 0.00017 -2.22331 -0.00071 -0.00071 -2.09281 -0.00084 -0.00084
0.00019 0.00017 -0.00071 -2.22331 -0.00071 -0.00084 -2.09281 -0.00084
0.00019 0.00017 -0.00071 -0.00071 -2.22331 -0.00084 -0.00084 -2.09281
Atom # 2
13.26997 16.00103 -0.00011 -0.00011 -0.00011 -0.00019 -0.00019 -0.00019
16.00103 19.21155 -0.00008 -0.00008 -0.00008 -0.00017 -0.00017 -0.00017
-0.00011 -0.00008 -2.23567 -0.00059 -0.00059 -2.22331 -0.00071 -0.00071
-0.00011 -0.00008 -0.00059 -2.23567 -0.00059 -0.00071 -2.22331 -0.00071
-0.00011 -0.00008 -0.00059 -0.00059 -2.23567 -0.00071 -0.00071 -2.22331
-0.00019 -0.00017 -2.22331 -0.00071 -0.00071 -2.09281 -0.00084 -0.00084
-0.00019 -0.00017 -0.00071 -2.22331 -0.00071 -0.00084 -2.09281 -0.00084
-0.00019 -0.00017 -0.00071 -0.00071 -2.22331 -0.00084 -0.00084 -2.09281
Augmentation waves occupancies Rhoij:
Atom # 1
1.91134 -0.22705 -0.02834 -0.02834 -0.02834 0.01334 0.01334 0.01334
-0.22705 0.06164 0.00566 0.00566 0.00566 -0.00214 -0.00214 -0.00214
-0.02834 0.00566 2.07839 0.05070 0.05070 -0.50867 -0.02262 -0.02262
-0.02834 0.00566 0.05070 2.07839 0.05070 -0.02262 -0.50867 -0.02262
-0.02834 0.00566 0.05070 0.05070 2.07839 -0.02262 -0.02262 -0.50867
0.01334 -0.00214 -0.50867 -0.02262 -0.02262 0.17718 0.00721 0.00721
0.01334 -0.00214 -0.02262 -0.50867 -0.02262 0.00721 0.17718 0.00721
0.01334 -0.00214 -0.02262 -0.02262 -0.50867 0.00721 0.00721 0.17718
Atom # 2
1.91134 -0.22705 0.02834 0.02834 0.02834 -0.01334 -0.01334 -0.01334
-0.22705 0.06164 -0.00566 -0.00566 -0.00566 0.00214 0.00214 0.00214
0.02834 -0.00566 2.07839 0.05070 0.05070 -0.50867 -0.02262 -0.02262
0.02834 -0.00566 0.05070 2.07839 0.05070 -0.02262 -0.50867 -0.02262
0.02834 -0.00566 0.05070 0.05070 2.07839 -0.02262 -0.02262 -0.50867
-0.01334 0.00214 -0.50867 -0.02262 -0.02262 0.17718 0.00721 0.00721
-0.01334 0.00214 -0.02262 -0.50867 -0.02262 0.00721 0.17718 0.00721
-0.01334 0.00214 -0.02262 -0.02262 -0.50867 0.00721 0.00721 0.17718
Unit cell characteristics :
acell= 6.7491834586E+00 6.7491834586E+00 6.7491834586E+00
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
ucvol= 7.6858819375E+01 Bohr^3
lengths= 4.7723933911E+00 4.7723933911E+00 4.7723933911E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
-8.04853189722018E-02 -8.04853189722018E-02 -8.04853189722018E-02
1.56530567986633E+00 1.56530567986633E+00 1.56530567986633E+00
Cartesian forces (hart/bohr); max,rms= 1.67911E-02 1.67911E-02 (free atoms)
-1.67910535027749E-02 -1.67910535027749E-02 -1.67910535027749E-02
1.67910535027749E-02 1.67910535027749E-02 1.67910535027749E-02
At the end of Broyden step 1, total energy= -1.15092172595071E+01 Ha.
BROYDEN STEP NUMBER 2 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.511650291016 -1.151E+01 1.424E-04 1.212E+00 5.271E-03 1.152E-02
ETOT 2 -11.510574518919 1.076E-03 8.042E-06 5.300E-02 7.036E-03 4.484E-03
ETOT 3 -11.510496740950 7.778E-05 6.593E-06 2.549E-03 2.001E-03 2.483E-03
ETOT 4 -11.510494452245 2.289E-06 4.279E-07 8.124E-05 4.536E-04 2.030E-03
ETOT 5 -11.510494478397 -2.615E-08 5.419E-08 2.415E-07 1.308E-05 2.016E-03
ETOT 6 -11.510494478767 -3.701E-10 1.513E-08 5.604E-09 1.738E-09 2.016E-03
ETOT 7 -11.510494478792 -2.523E-11 2.421E-09 4.545E-11 1.364E-07 2.017E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 1.364E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.76687163E-05 sigma(3 2)= -6.27983224E-06
sigma(2 2)= -4.76687163E-05 sigma(3 1)= -6.27983224E-06
sigma(3 3)= -4.76687163E-05 sigma(2 1)= -6.27983224E-06
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.246327834455552
Compensation charge over fine fft grid = 0.246331701954091
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48696 0.58711 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.58711 0.70481 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08129 0.00000 0.00000 -0.08066 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08129 0.00000 0.00000 -0.08066 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08129 0.00000 0.00000 -0.08066
0.00000 0.00000 -0.08066 0.00000 0.00000 -0.07566 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08066 0.00000 0.00000 -0.07566 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08066 0.00000 0.00000 -0.07566
Atom # 2
0.48696 0.58711 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.58711 0.70481 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08129 0.00000 0.00000 -0.08066 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08129 0.00000 0.00000 -0.08066 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08129 0.00000 0.00000 -0.08066
0.00000 0.00000 -0.08066 0.00000 0.00000 -0.07566 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08066 0.00000 0.00000 -0.07566 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08066 0.00000 0.00000 -0.07566
Total pseudopotential strength Dij (eV):
Atom # 1
13.25090 15.97603 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002
15.97603 19.17893 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002
0.00001 0.00001 -2.21193 -0.00007 -0.00007 -2.19492 -0.00008 -0.00008
0.00001 0.00001 -0.00007 -2.21193 -0.00007 -0.00008 -2.19492 -0.00008
0.00001 0.00001 -0.00007 -0.00007 -2.21193 -0.00008 -0.00008 -2.19492
0.00002 0.00002 -2.19492 -0.00008 -0.00008 -2.05892 -0.00010 -0.00010
0.00002 0.00002 -0.00008 -2.19492 -0.00008 -0.00010 -2.05892 -0.00010
0.00002 0.00002 -0.00008 -0.00008 -2.19492 -0.00010 -0.00010 -2.05892
Atom # 2
13.25090 15.97603 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002
15.97603 19.17893 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002
-0.00001 -0.00001 -2.21193 -0.00007 -0.00007 -2.19492 -0.00008 -0.00008
-0.00001 -0.00001 -0.00007 -2.21193 -0.00007 -0.00008 -2.19492 -0.00008
-0.00001 -0.00001 -0.00007 -0.00007 -2.21193 -0.00008 -0.00008 -2.19492
-0.00002 -0.00002 -2.19492 -0.00008 -0.00008 -2.05892 -0.00010 -0.00010
-0.00002 -0.00002 -0.00008 -2.19492 -0.00008 -0.00010 -2.05892 -0.00010
-0.00002 -0.00002 -0.00008 -0.00008 -2.19492 -0.00010 -0.00010 -2.05892
Augmentation waves occupancies Rhoij:
Atom # 1
1.95037 -0.24509 -0.00326 -0.00326 -0.00326 0.00153 0.00153 0.00153
-0.24509 0.06534 0.00062 0.00062 0.00062 -0.00024 -0.00024 -0.00024
-0.00326 0.00062 2.14146 0.00626 0.00626 -0.53674 -0.00280 -0.00280
-0.00326 0.00062 0.00626 2.14146 0.00626 -0.00280 -0.53674 -0.00280
-0.00326 0.00062 0.00626 0.00626 2.14146 -0.00280 -0.00280 -0.53674
0.00153 -0.00024 -0.53674 -0.00280 -0.00280 0.18893 0.00089 0.00089
0.00153 -0.00024 -0.00280 -0.53674 -0.00280 0.00089 0.18893 0.00089
0.00153 -0.00024 -0.00280 -0.00280 -0.53674 0.00089 0.00089 0.18893
Atom # 2
1.95037 -0.24509 0.00326 0.00326 0.00326 -0.00153 -0.00153 -0.00153
-0.24509 0.06534 -0.00062 -0.00062 -0.00062 0.00024 0.00024 0.00024
0.00326 -0.00062 2.14146 0.00626 0.00626 -0.53674 -0.00280 -0.00280
0.00326 -0.00062 0.00626 2.14146 0.00626 -0.00280 -0.53674 -0.00280
0.00326 -0.00062 0.00626 0.00626 2.14146 -0.00280 -0.00280 -0.53674
-0.00153 0.00024 -0.53674 -0.00280 -0.00280 0.18893 0.00089 0.00089
-0.00153 0.00024 -0.00280 -0.53674 -0.00280 0.00089 0.18893 0.00089
-0.00153 0.00024 -0.00280 -0.00280 -0.53674 0.00089 0.00089 0.18893
Unit cell characteristics :
acell= 6.6937836336E+00 6.6937836336E+00 6.6937836336E+00
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
ucvol= 7.4981654607E+01 Bohr^3
lengths= 4.7332197991E+00 4.7332197991E+00 4.7332197991E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
-9.78932904585461E-02 -9.78932904585461E-02 -9.78932904585461E-02
1.57052568985300E+00 1.57052568985300E+00 1.57052568985300E+00
Cartesian forces (hart/bohr); max,rms= 2.01659E-03 2.01659E-03 (free atoms)
-2.01658511863542E-03 -2.01658511863542E-03 -2.01658511863542E-03
2.01658511863542E-03 2.01658511863542E-03 2.01658511863542E-03
At the end of Broyden step 2, total energy= -1.15104944787921E+01 Ha.
fconv : WARNING -
ntime= 2 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 4.7669E-03 > tolmxf= 1.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.0975E-11; max= 2.4209E-09
-0.1250 -0.2500 0.0000 1 5.86148E-15 kpt; spin; max resid(k); each band:
6.42E-19 1.87E-15 1.89E-16 8.66E-18 8.54E-16 1.65E-15 9.85E-16 3.63E-16
3.12E-16 5.86E-15 6.52E-16 4.77E-16
-0.1250 -0.1250 0.1250 1 2.41915E-15 kpt; spin; max resid(k); each band:
2.91E-19 6.23E-16 1.35E-17 1.65E-16 2.42E-15 7.50E-17 8.19E-16 3.25E-16
8.16E-17 1.43E-15 2.03E-17 1.92E-16
-0.1250 0.5000 0.0000 1 4.87504E-13 kpt; spin; max resid(k); each band:
4.33E-19 1.63E-18 2.66E-17 4.74E-17 9.06E-16 4.87E-15 1.61E-15 4.49E-15
9.85E-15 4.88E-13 1.39E-15 3.06E-15
-0.2500 -0.3750 0.0000 1 5.95531E-15 kpt; spin; max resid(k); each band:
3.83E-19 1.79E-16 1.15E-17 2.49E-16 3.75E-16 1.92E-16 1.22E-15 5.16E-16
2.65E-15 2.61E-15 8.00E-16 5.96E-15
-0.1250 -0.3750 0.1250 1 1.45658E-12 kpt; spin; max resid(k); each band:
1.44E-16 1.17E-14 1.73E-16 9.08E-17 1.86E-15 1.30E-15 2.94E-14 1.46E-12
6.08E-14 4.32E-13 1.75E-14 1.68E-15
-0.2500 -0.2500 0.1250 1 5.89528E-15 kpt; spin; max resid(k); each band:
2.44E-19 2.11E-17 2.59E-17 2.25E-17 9.76E-18 3.33E-17 1.10E-16 5.90E-15
3.25E-15 2.74E-15 1.35E-16 6.56E-16
-0.1250 -0.2500 0.2500 1 1.24510E-12 kpt; spin; max resid(k); each band:
2.20E-16 1.24E-14 9.01E-17 1.01E-16 3.34E-16 1.40E-15 2.17E-13 1.21E-12
1.13E-13 1.25E-12 7.11E-14 4.23E-15
-0.1250 -0.1250 0.3750 1 3.35752E-14 kpt; spin; max resid(k); each band:
4.48E-19 1.17E-18 1.26E-16 1.10E-17 1.75E-16 3.74E-17 7.91E-17 4.89E-15
9.49E-17 3.36E-14 1.79E-16 8.42E-15
-0.1250 0.2500 0.0000 1 7.43638E-10 kpt; spin; max resid(k); each band:
2.61E-15 1.67E-13 2.76E-15 1.44E-15 2.21E-10 2.54E-11 1.02E-12 1.65E-15
2.34E-15 8.10E-11 1.95E-10 7.44E-10
-0.2500 0.3750 0.0000 1 6.44621E-11 kpt; spin; max resid(k); each band:
3.41E-18 4.08E-17 6.80E-16 6.45E-11 4.38E-15 4.21E-15 5.14E-14 1.86E-14
4.89E-14 2.16E-12 4.42E-15 1.80E-13
-0.3750 0.5000 0.0000 1 3.76903E-13 kpt; spin; max resid(k); each band:
6.65E-19 8.12E-18 1.14E-18 1.56E-17 3.42E-18 1.48E-18 3.01E-15 8.95E-16
4.16E-15 3.68E-15 1.13E-15 3.77E-13
-0.2500 0.5000 0.1250 1 1.20178E-14 kpt; spin; max resid(k); each band:
6.52E-18 1.48E-17 5.90E-18 5.50E-18 3.04E-17 1.66E-15 5.45E-16 2.68E-16
4.68E-15 1.20E-14 6.53E-16 8.90E-16
-0.3750 -0.3750 0.1250 1 7.44728E-15 kpt; spin; max resid(k); each band:
1.99E-18 4.60E-17 1.45E-17 3.02E-19 3.13E-17 1.07E-16 2.62E-16 3.65E-15
1.78E-15 7.45E-15 6.53E-16 2.14E-15
-0.2500 -0.3750 0.2500 1 1.21281E-14 kpt; spin; max resid(k); each band:
8.06E-18 8.58E-18 2.05E-18 7.13E-18 1.26E-16 3.76E-16 4.66E-16 7.08E-16
8.55E-16 1.21E-14 2.42E-16 2.51E-15
-0.1250 -0.3750 0.3750 1 1.13589E-14 kpt; spin; max resid(k); each band:
1.91E-17 1.36E-16 3.71E-17 2.25E-17 5.41E-17 5.76E-17 1.08E-16 1.18E-15
3.49E-16 1.14E-14 1.70E-15 1.31E-15
-0.2500 -0.2500 0.3750 1 1.85255E-11 kpt; spin; max resid(k); each band:
1.29E-18 6.30E-17 1.94E-15 1.85E-11 2.77E-15 4.32E-15 2.63E-15 1.50E-14
3.41E-15 8.02E-13 3.07E-15 1.10E-16
-0.1250 -0.2500 0.5000 1 6.33296E-12 kpt; spin; max resid(k); each band:
3.44E-16 1.55E-14 3.65E-16 4.83E-17 1.25E-15 5.05E-16 1.47E-13 7.51E-13
4.97E-14 6.33E-12 7.24E-14 1.28E-15
-0.1250 -0.1250 -0.3750 1 2.30239E-09 kpt; spin; max resid(k); each band:
3.36E-15 1.99E-13 7.94E-15 9.30E-18 2.71E-11 1.05E-11 7.85E-13 2.85E-15
1.86E-17 2.06E-09 2.30E-09 5.08E-10
-0.1250 0.0000 0.0000 1 3.11468E-15 kpt; spin; max resid(k); each band:
3.69E-20 3.11E-15 9.06E-16 3.14E-17 2.15E-17 1.65E-15 2.65E-16 1.90E-16
1.03E-15 3.07E-18 4.90E-16 3.21E-16
0.5000 0.5000 0.1250 1 2.84731E-15 kpt; spin; max resid(k); each band:
1.10E-18 6.86E-17 1.32E-17 1.30E-19 5.83E-18 1.92E-17 1.26E-16 2.85E-15
5.81E-16 2.41E-15 1.72E-17 1.27E-15
-0.3750 0.5000 0.2500 1 8.34447E-15 kpt; spin; max resid(k); each band:
1.38E-18 4.46E-17 8.33E-18 6.90E-18 2.98E-17 4.22E-16 1.40E-16 1.69E-15
2.13E-15 8.34E-15 5.99E-16 4.25E-16
-0.3750 -0.3750 0.3750 1 1.24887E-10 kpt; spin; max resid(k); each band:
4.11E-19 2.21E-16 3.76E-16 1.25E-10 2.33E-15 9.27E-15 6.10E-15 4.28E-15
3.08E-15 9.77E-13 3.15E-15 2.35E-16
-0.2500 -0.3750 0.5000 1 5.62056E-12 kpt; spin; max resid(k); each band:
2.38E-17 7.18E-15 3.25E-16 7.83E-17 7.27E-16 1.95E-15 1.68E-13 2.66E-12
4.54E-14 5.62E-12 4.25E-14 6.67E-16
-0.1250 -0.3750 -0.3750 1 1.04431E-14 kpt; spin; max resid(k); each band:
1.34E-19 5.07E-17 2.53E-17 1.31E-17 4.50E-17 9.15E-17 8.62E-17 1.04E-14
1.44E-15 2.33E-15 4.90E-16 4.98E-16
-0.2500 -0.2500 -0.3750 1 2.42094E-09 kpt; spin; max resid(k); each band:
9.94E-16 7.10E-14 1.35E-15 2.31E-17 1.44E-11 9.16E-12 4.05E-13 2.55E-15
1.21E-16 1.78E-09 2.42E-09 5.16E-10
-0.1250 -0.2500 -0.2500 1 5.63657E-15 kpt; spin; max resid(k); each band:
2.84E-20 3.25E-16 1.45E-17 1.92E-16 4.80E-16 1.33E-15 2.41E-17 5.94E-16
5.30E-17 5.64E-15 5.97E-18 2.17E-16
-0.1250 -0.1250 -0.1250 1 9.59106E-17 kpt; spin; max resid(k); each band:
1.66E-20 7.18E-17 5.31E-17 5.31E-17 2.03E-17 2.03E-17 9.59E-17 2.88E-17
8.04E-17 1.23E-18 1.23E-18 3.63E-18
-0.3750 0.0000 0.0000 1 5.05939E-15 kpt; spin; max resid(k); each band:
2.38E-19 4.97E-18 1.12E-16 8.87E-18 5.14E-16 5.06E-15 7.28E-16 1.56E-15
2.84E-16 3.88E-15 7.22E-17 1.32E-15
0.5000 0.5000 0.3750 1 6.68389E-14 kpt; spin; max resid(k); each band:
7.15E-20 1.16E-17 1.62E-17 4.87E-18 2.93E-16 4.26E-17 2.38E-16 2.87E-15
5.50E-15 6.68E-14 5.10E-16 1.03E-15
-0.3750 -0.3750 -0.3750 1 1.12135E-14 kpt; spin; max resid(k); each band:
3.31E-20 8.65E-19 1.02E-17 1.02E-17 3.32E-16 3.32E-16 8.41E-19 1.48E-15
1.12E-14 3.71E-17 3.71E-17 2.72E-15
reduced coordinates (array xred) for 2 atoms
-0.014624507725 -0.014624507725 -0.014624507725
0.234624507725 0.234624507725 0.234624507725
rms dE/dt= 1.3499E-02; max dE/dt= 1.3499E-02; dE/dt below (all hartree)
1 0.013498584463 0.013498584463 0.013498584463
2 -0.013498584463 -0.013498584463 -0.013498584463
cartesian coordinates (angstrom) at end:
1 -0.05417269322405 -0.05417269322405 -0.05417269322405
2 0.86910559445265 0.86910559445265 0.86910559445265
cartesian forces (hartree/bohr) at end:
1 -0.00192836920899 -0.00192836920899 -0.00192836920899
2 0.00192836920899 0.00192836920899 0.00192836920899
frms,max,avg= 1.9283692E-03 1.9283692E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.09916072332244 -0.09916072332244 -0.09916072332244
2 0.09916072332244 0.09916072332244 0.09916072332244
frms,max,avg= 9.9160723E-02 9.9160723E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.693783633611 6.693783633611 6.693783633611 bohr
= 3.542197738140 3.542197738140 3.542197738140 angstroms
prteigrs : about to open file t23_MPI4o_DS8_EIG
Fermi (or HOMO) energy (hartree) = 0.40147 Average Vxc (hartree)= -0.50278
Eigenvalues (hartree) for nkpt= 30 k points:
kpt# 1, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.31898 0.23040 0.31001 0.34499 0.63491 0.76764 0.77009 0.89950
1.17038 1.19346 1.37801 1.44949
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
-0.31898 0.23071 0.31179 0.34252 0.63577 0.76779 0.76924 0.89915
1.17026 1.19410 1.37894 1.44912
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.04688, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.16229 -0.05013 0.26504 0.28600 0.69941 0.78382 0.80895 0.97780
1.17213 1.30540 1.39117 1.40711
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.23541 0.14172 0.22462 0.23593 0.60976 0.76271 0.89896 0.90061
1.21470 1.24435 1.51367 1.59266
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.19578 0.05340 0.18546 0.26462 0.71207 0.77794 0.88362 0.91471
1.15963 1.24628 1.38367 1.56448
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 0.1250 (reduced coord)
-0.23541 0.14247 0.22254 0.23712 0.61053 0.76195 0.89668 0.90223
1.21604 1.24347 1.51584 1.59175
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.2500 (reduced coord)
-0.19578 0.05359 0.18466 0.26527 0.71460 0.77467 0.88596 0.91205
1.16083 1.24609 1.38387 1.56528
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-0.16230 -0.05008 0.26317 0.28788 0.70147 0.78010 0.81028 0.97704
1.17318 1.30530 1.39401 1.40489
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 9, nband= 12, wtk= 0.04688, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.27706 0.13076 0.25623 0.34927 0.72106 0.74149 0.77778 0.94667
1.17795 1.18958 1.30171 1.49268
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 12, wtk= 0.04688, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.12502 -0.01271 0.12995 0.26036 0.67046 0.85763 0.91722 0.96814
1.06899 1.28523 1.33353 1.59141
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 11, nband= 12, wtk= 0.04688, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.11561 0.02654 0.14247 0.19569 0.60105 0.67700 1.00207 1.01133
1.22330 1.28389 1.53013 1.65869
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 12, nband= 12, wtk= 0.04688, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.08655 0.00643 0.10351 0.17845 0.69531 0.82092 0.88961 0.97568
1.13399 1.27297 1.45649 1.60079
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 13, nband= 12, wtk= 0.02344, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-0.11563 0.02690 0.14112 0.19673 0.60201 0.67602 0.99974 1.01288
1.22600 1.28129 1.53261 1.65732
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 14, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.2500 (reduced coord)
-0.08654 0.00682 0.10170 0.17997 0.69685 0.81848 0.88970 0.97581
1.13428 1.27319 1.45725 1.60104
occupation numbers for kpt# 14
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 15, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-0.08646 0.00632 0.10276 0.17932 0.69556 0.82063 0.88916 0.97690
1.13216 1.27423 1.45619 1.60137
occupation numbers for kpt# 15
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 16, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 0.3750 (reduced coord)
-0.12494 -0.01279 0.12876 0.26186 0.67172 0.85450 0.91917 0.96639
1.06990 1.28717 1.33301 1.59031
occupation numbers for kpt# 16
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 17, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.5000 (reduced coord)
-0.19576 0.05328 0.18385 0.26670 0.71270 0.77677 0.88428 0.91460
1.15863 1.24767 1.38328 1.56376
occupation numbers for kpt# 17
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 18, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 -0.3750 (reduced coord)
-0.27707 0.13055 0.25475 0.35166 0.71800 0.74198 0.78040 0.94649
1.17908 1.18902 1.30040 1.49231
occupation numbers for kpt# 18
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 19, nband= 12, wtk= 0.02344, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.36157 0.32997 0.39263 0.39622 0.65640 0.65984 0.67491 0.94204
1.14919 1.28887 1.28907 1.38459
occupation numbers for kpt# 19
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 20, nband= 12, wtk= 0.02344, kpt= 0.5000 0.5000 0.1250 (reduced coord)
-0.11553 0.02619 0.14187 0.19665 0.60167 0.67639 1.00049 1.01259
1.22644 1.28075 1.53119 1.65741
occupation numbers for kpt# 20
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 21, nband= 12, wtk= 0.04688, kpt= -0.3750 0.5000 0.2500 (reduced coord)
-0.08605 0.00501 0.10314 0.17993 0.69641 0.82020 0.88885 0.97609
1.13376 1.27368 1.45543 1.60178
occupation numbers for kpt# 21
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 22, nband= 12, wtk= 0.02344, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-0.12461 -0.01415 0.13005 0.26160 0.67155 0.85604 0.91778 0.96994
1.06695 1.28550 1.33373 1.59078
occupation numbers for kpt# 22
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 23, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.5000 (reduced coord)
-0.19572 0.05224 0.18518 0.26636 0.71320 0.77738 0.88323 0.91549
1.15881 1.24643 1.38316 1.56411
occupation numbers for kpt# 23
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 24, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.3750 -0.3750 (reduced coord)
-0.23541 0.14050 0.22503 0.23689 0.60997 0.76260 0.89814 0.90160
1.21695 1.24202 1.51218 1.59321
occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 25, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 -0.3750 (reduced coord)
-0.27707 0.12944 0.25631 0.35112 0.71964 0.74188 0.77974 0.94736
1.17766 1.18757 1.30161 1.49206
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 26, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.2500 -0.2500 (reduced coord)
-0.31899 0.22881 0.31141 0.34546 0.63493 0.76885 0.76921 0.89971
1.17005 1.19309 1.37647 1.45086
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 27, nband= 12, wtk= 0.00781, kpt= -0.1250 -0.1250 -0.1250 (reduced coord)
-0.36158 0.32763 0.39587 0.39587 0.65715 0.65715 0.67663 0.94236
1.14878 1.28802 1.28802 1.38656
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 28, nband= 12, wtk= 0.02344, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.23629 0.02153 0.32261 0.32583 0.72646 0.73159 0.75219 0.98707
1.19725 1.30666 1.30939 1.33961
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 29, nband= 12, wtk= 0.02344, kpt= 0.5000 0.5000 0.3750 (reduced coord)
-0.16193 -0.05138 0.26499 0.28710 0.70079 0.78317 0.80967 0.97934
1.16940 1.30665 1.38998 1.40576
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 30, nband= 12, wtk= 0.00781, kpt= -0.3750 -0.3750 -0.3750 (reduced coord)
-0.23625 0.02053 0.32477 0.32477 0.72975 0.72975 0.75241 0.98910
1.19442 1.30597 1.30597 1.34167
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 10.92460 Average Vxc (eV)= -13.68133
Eigenvalues ( eV ) for nkpt= 30 k points:
kpt# 1, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-8.68001 6.26964 8.43591 9.38775 17.27688 20.88867 20.95519 24.47652
31.84771 32.47575 37.49752 39.44256
kpt# 2, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
-8.67993 6.27783 8.48433 9.32057 17.30027 20.89250 20.93197 24.46699
31.84444 32.49308 37.52285 39.43270
kpt# 3, nband= 12, wtk= 0.04688, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-4.41606 -1.36415 7.21212 7.78249 19.03202 21.32876 22.01258 26.60737
31.89519 35.52172 37.85575 38.28941
kpt# 4, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-6.40586 3.85642 6.11230 6.41995 16.59229 20.75439 24.46189 24.50683
33.05371 33.86046 41.18897 43.33854
kpt# 5, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-5.32733 1.45320 5.04659 7.20068 19.37632 21.16890 24.04451 24.89053
31.55516 33.91310 37.65171 42.57165
kpt# 6, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 0.1250 (reduced coord)
-6.40588 3.87676 6.05570 6.45223 16.61336 20.73380 24.39983 24.55093
33.09021 33.83650 41.24809 43.31371
kpt# 7, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.2500 (reduced coord)
-5.32742 1.45829 5.02492 7.21836 19.44514 21.07988 24.10815 24.81820
31.58786 33.90772 37.65704 42.59335
kpt# 8, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-4.41632 -1.36275 7.16125 7.83354 19.08786 21.22754 22.04890 26.58649
31.92372 35.51891 37.93286 38.22889
kpt# 9, nband= 12, wtk= 0.04688, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-7.53926 3.55820 6.97232 9.50410 19.62112 20.17704 21.16442 25.76025
32.05372 32.37006 35.42138 40.61784
kpt# 10, nband= 12, wtk= 0.04688, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-3.40185 -0.34590 3.53612 7.08478 18.24405 23.33725 24.95883 26.34436
29.08868 34.97280 36.28726 43.30459
kpt# 11, nband= 12, wtk= 0.04688, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-3.14582 0.72221 3.87689 5.32492 16.35535 18.42218 27.26772 27.51957
33.28771 34.93629 41.63693 45.13537
kpt# 12, nband= 12, wtk= 0.04688, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-2.35507 0.17497 2.81669 4.85592 18.92022 22.33835 24.20763 26.54957
30.85757 34.63931 39.63298 43.55982
kpt# 13, nband= 12, wtk= 0.02344, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-3.14653 0.73195 3.84007 5.35317 16.38146 18.39539 27.20440 27.56198
33.36128 34.86557 41.70456 45.09808
kpt# 14, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.2500 (reduced coord)
-2.35479 0.18556 2.76737 4.89725 18.96227 22.27202 24.20985 26.55304
30.86519 34.64530 39.65379 43.56648
kpt# 15, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-2.35268 0.17197 2.79630 4.87945 18.92708 22.33043 24.19530 26.58290
30.80761 34.67362 39.62491 43.57539
kpt# 16, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 0.3750 (reduced coord)
-3.39984 -0.34815 3.50387 7.12564 18.27832 23.25209 25.01191 26.29671
29.11340 35.02559 36.27311 43.27464
kpt# 17, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.5000 (reduced coord)
-5.32701 1.44975 5.00291 7.25737 19.39346 21.13692 24.06235 24.88765
31.52793 33.95084 37.64097 42.55200
kpt# 18, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.1250 -0.3750 (reduced coord)
-7.53941 3.55236 6.93217 9.56906 19.53766 20.19032 21.23578 25.75543
32.08449 32.35481 35.38571 40.60780
kpt# 19, nband= 12, wtk= 0.02344, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-9.83885 8.97894 10.68398 10.78172 17.86158 17.95528 18.36516 25.63423
31.27097 35.07186 35.07744 37.67651
kpt# 20, nband= 12, wtk= 0.02344, kpt= 0.5000 0.5000 0.1250 (reduced coord)
-3.14360 0.71260 3.86054 5.35124 16.37237 18.40544 27.22477 27.55389
33.37325 34.85108 41.66571 45.10054
kpt# 21, nband= 12, wtk= 0.04688, kpt= -0.3750 0.5000 0.2500 (reduced coord)
-2.34149 0.13639 2.80658 4.89609 18.95038 22.31890 24.18689 26.56077
30.85107 34.65850 39.60418 43.58662
kpt# 22, nband= 12, wtk= 0.02344, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-3.39069 -0.38516 3.53889 7.11847 18.27382 23.29393 24.97401 26.39354
29.03326 34.98033 36.29272 43.28738
kpt# 23, nband= 12, wtk= 0.04688, kpt= -0.2500 -0.3750 0.5000 (reduced coord)
-5.32574 1.42159 5.03912 7.24803 19.40722 21.15355 24.03399 24.91163
31.53275 33.91705 37.63764 42.56148
kpt# 24, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.3750 -0.3750 (reduced coord)
-6.40573 3.82314 6.12340 6.44620 16.59818 20.75149 24.43975 24.53392
33.11486 33.79712 41.14845 43.35345
kpt# 25, nband= 12, wtk= 0.02344, kpt= -0.2500 -0.2500 -0.3750 (reduced coord)
-7.53944 3.52213 6.97465 9.55438 19.58249 20.18754 21.21782 25.77887
32.04581 32.31542 35.41865 40.60109
kpt# 26, nband= 12, wtk= 0.02344, kpt= -0.1250 -0.2500 -0.2500 (reduced coord)
-8.68019 6.22622 8.47394 9.40055 17.27728 20.92157 20.93133 24.48230
31.83874 32.46573 37.45576 39.47994
kpt# 27, nband= 12, wtk= 0.00781, kpt= -0.1250 -0.1250 -0.1250 (reduced coord)
-9.83898 8.91538 10.77220 10.77220 17.88205 17.88205 18.41204 25.64289
31.25993 35.04892 35.04892 37.73018
kpt# 28, nband= 12, wtk= 0.02344, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-6.42985 0.58590 8.77859 8.86616 19.76801 19.90764 20.46820 26.85964
32.57891 35.55606 35.63024 36.45258
kpt# 29, nband= 12, wtk= 0.02344, kpt= 0.5000 0.5000 0.3750 (reduced coord)
-4.40625 -1.39820 7.21073 7.81243 19.06951 21.31116 22.03232 26.64906
31.82095 35.55579 37.82330 38.25276
kpt# 30, nband= 12, wtk= 0.00781, kpt= -0.3750 -0.3750 -0.3750 (reduced coord)
-6.42882 0.55863 8.83753 8.83753 19.85750 19.85750 20.47405 26.91475
32.50174 35.53728 35.53728 36.50866
Total charge density [el/Bohr^3]
, Maximum= 2.8101E-01 at reduced coord. 0.1667 0.1944 0.1667
,Next maximum= 2.8101E-01 at reduced coord. 0.1667 0.1667 0.1944
, Minimum= 1.4547E-02 at reduced coord. 0.5000 0.4722 0.4722
,Next minimum= 1.4547E-02 at reduced coord. 0.4722 0.5000 0.4722
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 6.97623697608712E+00
Hartree energy = 9.49077027767609E-01
XC energy = -3.83418273384691E+00
Ewald energy = -1.28759076405521E+01
PspCore energy = 6.28452773122674E-01
Loc. psp. energy= -5.14225634640246E+00
Spherical terms = 1.78808565794228E+00
>>>>> Internal E= -1.15104942858818E+01
-kT*entropy = -1.45482251858894E-17
>>>>>>>>> Etotal= -1.15104942858818E+01
"Double-counting" decomposition of free energy:
Band energy = 6.84380239257734E-01
Ewald energy = -1.28759076405521E+01
PspCore energy = 6.28452773122674E-01
Dble-C XC-energy= -7.43262466014922E-02
Spherical terms = 1.26906395981102E-01
>>>>> Internal E= -1.15104944787921E+01
-kT*entropy = -1.45482251858894E-17
>>>> Etotal (DC)= -1.15104944787921E+01
>Total energy in eV = -3.13216478431466E+02
>Total DC energy in eV = -3.13216483680822E+02
--------------------------------------------------------------------------------
rms coord change= 1.4625E-02 atom, delta coord (reduced):
1 -0.014624507725 -0.014624507725 -0.014624507725
2 0.014624507725 0.014624507725 0.014624507725
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.76687163E-05 sigma(3 2)= -6.27983224E-06
sigma(2 2)= -4.76687163E-05 sigma(3 1)= -6.27983224E-06
sigma(3 3)= -4.76687163E-05 sigma(2 1)= -6.27983224E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.4025E+00 GPa]
- sigma(1 1)= -1.40246182E+00 sigma(3 2)= -1.84759012E-01
- sigma(2 2)= -1.40246182E+00 sigma(3 1)= -1.84759012E-01
- sigma(3 3)= -1.40246182E+00 sigma(2 1)= -1.84759012E-01
================================================================================
== DATASET 9 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 16.000 => boxcut(ratio)= 2.02582
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 65.260241 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.6/trunk/devel-private3/tests/Pspdir/6c_lda.paw
- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.6/trunk/devel-private3/tests/Pspdir/6c_lda.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): carbon
6.00000 4.00000 20041014 znucl, zion, pspdat
7 2 1 0 467 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw2
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.11201554
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 467 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 532 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 520 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 596 , AA= 0.41313E-03 BB= 0.16949E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 63 for ikpt= 1 by node 0
P newkpt: treating 12 bands with npw= 63 for ikpt= 1 by node 0
setup2: Arith. and geom. avg. npw (full set) are 63.000 63.000
================================================================================
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -10.528968661422 -1.053E+01 4.226E-03 9.495E+01 2.438E-01 2.438E-01
ETOT 2 -10.429323740725 9.964E-02 4.835E-06 9.399E+00 5.338E-03 2.384E-01
ETOT 3 -10.417979665937 1.134E-02 9.225E-07 1.471E-01 2.493E-03 2.360E-01
ETOT 4 -10.417942438991 3.723E-05 1.277E-07 2.178E-03 4.162E-04 2.355E-01
ETOT 5 -10.417943513213 -1.074E-06 6.863E-09 2.862E-05 4.785E-05 2.355E-01
ETOT 6 -10.417943516294 -3.082E-09 1.835E-09 5.033E-07 2.657E-06 2.355E-01
ETOT 7 -10.417943516433 -1.381E-10 1.231E-10 1.693E-09 8.983E-07 2.355E-01
ETOT 8 -10.417943516433 -7.532E-13 2.285E-11 6.477E-11 2.556E-08 2.355E-01
ETOT 9 -10.417943516433 -1.421E-14 2.012E-12 1.564E-12 1.976E-09 2.355E-01
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.17911279E-03 sigma(3 2)= -1.74491812E-03
sigma(2 2)= -8.17911279E-03 sigma(3 1)= -1.74491812E-03
sigma(3 3)= -8.17911279E-03 sigma(2 1)= -1.74491812E-03
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.475538036026641
Compensation charge over fine fft grid = 0.475544025109644
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.48452 0.58388 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
0.58388 0.70057 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
0.00004 0.00003 -0.07874 -0.00010 -0.00010 -0.07761 -0.00012 -0.00012
0.00004 0.00003 -0.00010 -0.07874 -0.00010 -0.00012 -0.07761 -0.00012
0.00004 0.00003 -0.00010 -0.00010 -0.07874 -0.00012 -0.00012 -0.07761
0.00007 0.00006 -0.07761 -0.00012 -0.00012 -0.07200 -0.00014 -0.00014
0.00007 0.00006 -0.00012 -0.07761 -0.00012 -0.00014 -0.07200 -0.00014
0.00007 0.00006 -0.00012 -0.00012 -0.07761 -0.00014 -0.00014 -0.07200
Atom # 1 - Spin component 2
0.48452 0.58388 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
0.58388 0.70057 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
0.00004 0.00003 -0.07874 -0.00010 -0.00010 -0.07761 -0.00012 -0.00012
0.00004 0.00003 -0.00010 -0.07874 -0.00010 -0.00012 -0.07761 -0.00012
0.00004 0.00003 -0.00010 -0.00010 -0.07874 -0.00012 -0.00012 -0.07761
0.00007 0.00006 -0.07761 -0.00012 -0.00012 -0.07200 -0.00014 -0.00014
0.00007 0.00006 -0.00012 -0.07761 -0.00012 -0.00014 -0.07200 -0.00014
0.00007 0.00006 -0.00012 -0.00012 -0.07761 -0.00014 -0.00014 -0.07200
Atom # 2 - Spin component 1
0.48452 0.58388 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
0.58388 0.70057 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
-0.00004 -0.00003 -0.07874 -0.00010 -0.00010 -0.07761 -0.00012 -0.00012
-0.00004 -0.00003 -0.00010 -0.07874 -0.00010 -0.00012 -0.07761 -0.00012
-0.00004 -0.00003 -0.00010 -0.00010 -0.07874 -0.00012 -0.00012 -0.07761
-0.00007 -0.00006 -0.07761 -0.00012 -0.00012 -0.07200 -0.00014 -0.00014
-0.00007 -0.00006 -0.00012 -0.07761 -0.00012 -0.00014 -0.07200 -0.00014
-0.00007 -0.00006 -0.00012 -0.00012 -0.07761 -0.00014 -0.00014 -0.07200
Atom # 2 - Spin component 2
0.48452 0.58388 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
0.58388 0.70057 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
-0.00004 -0.00003 -0.07874 -0.00010 -0.00010 -0.07761 -0.00012 -0.00012
-0.00004 -0.00003 -0.00010 -0.07874 -0.00010 -0.00012 -0.07761 -0.00012
-0.00004 -0.00003 -0.00010 -0.00010 -0.07874 -0.00012 -0.00012 -0.07761
-0.00007 -0.00006 -0.07761 -0.00012 -0.00012 -0.07200 -0.00014 -0.00014
-0.00007 -0.00006 -0.00012 -0.07761 -0.00012 -0.00014 -0.07200 -0.00014
-0.00007 -0.00006 -0.00012 -0.00012 -0.07761 -0.00014 -0.00014 -0.07200
Total pseudopotential strength Dij (eV):
Atom # 1 - Spin component 1
13.18459 15.88830 0.00110 0.00110 0.00110 0.00193 0.00193 0.00193
15.88830 19.06358 0.00079 0.00079 0.00079 0.00171 0.00171 0.00171
0.00110 0.00079 -2.14261 -0.00280 -0.00280 -2.11174 -0.00332 -0.00332
0.00110 0.00079 -0.00280 -2.14261 -0.00280 -0.00332 -2.11174 -0.00332
0.00110 0.00079 -0.00280 -0.00280 -2.14261 -0.00332 -0.00332 -2.11174
0.00193 0.00171 -2.11174 -0.00332 -0.00332 -1.95924 -0.00393 -0.00393
0.00193 0.00171 -0.00332 -2.11174 -0.00332 -0.00393 -1.95924 -0.00393
0.00193 0.00171 -0.00332 -0.00332 -2.11174 -0.00393 -0.00393 -1.95924
Atom # 1 - Spin component 2
13.18459 15.88830 0.00110 0.00110 0.00110 0.00193 0.00193 0.00193
15.88830 19.06358 0.00079 0.00079 0.00079 0.00171 0.00171 0.00171
0.00110 0.00079 -2.14261 -0.00280 -0.00280 -2.11174 -0.00332 -0.00332
0.00110 0.00079 -0.00280 -2.14261 -0.00280 -0.00332 -2.11174 -0.00332
0.00110 0.00079 -0.00280 -0.00280 -2.14261 -0.00332 -0.00332 -2.11174
0.00193 0.00171 -2.11174 -0.00332 -0.00332 -1.95924 -0.00393 -0.00393
0.00193 0.00171 -0.00332 -2.11174 -0.00332 -0.00393 -1.95924 -0.00393
0.00193 0.00171 -0.00332 -0.00332 -2.11174 -0.00393 -0.00393 -1.95924
Atom # 2 - Spin component 1
13.18459 15.88830 -0.00110 -0.00110 -0.00110 -0.00193 -0.00193 -0.00193
15.88830 19.06358 -0.00079 -0.00079 -0.00079 -0.00171 -0.00171 -0.00171
-0.00110 -0.00079 -2.14261 -0.00280 -0.00280 -2.11174 -0.00332 -0.00332
-0.00110 -0.00079 -0.00280 -2.14261 -0.00280 -0.00332 -2.11174 -0.00332
-0.00110 -0.00079 -0.00280 -0.00280 -2.14261 -0.00332 -0.00332 -2.11174
-0.00193 -0.00171 -2.11174 -0.00332 -0.00332 -1.95924 -0.00393 -0.00393
-0.00193 -0.00171 -0.00332 -2.11174 -0.00332 -0.00393 -1.95924 -0.00393
-0.00193 -0.00171 -0.00332 -0.00332 -2.11174 -0.00393 -0.00393 -1.95924
Atom # 2 - Spin component 2
13.18459 15.88830 -0.00110 -0.00110 -0.00110 -0.00193 -0.00193 -0.00193
15.88830 19.06358 -0.00079 -0.00079 -0.00079 -0.00171 -0.00171 -0.00171
-0.00110 -0.00079 -2.14261 -0.00280 -0.00280 -2.11174 -0.00332 -0.00332
-0.00110 -0.00079 -0.00280 -2.14261 -0.00280 -0.00332 -2.11174 -0.00332
-0.00110 -0.00079 -0.00280 -0.00280 -2.14261 -0.00332 -0.00332 -2.11174
-0.00193 -0.00171 -2.11174 -0.00332 -0.00332 -1.95924 -0.00393 -0.00393
-0.00193 -0.00171 -0.00332 -2.11174 -0.00332 -0.00393 -1.95924 -0.00393
-0.00193 -0.00171 -0.00332 -0.00332 -2.11174 -0.00393 -0.00393 -1.95924
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.96350 -0.29625 -0.08563 -0.08563 -0.08563 0.04127 0.04127 0.04127
-0.29625 0.09269 0.00328 0.00328 0.00328 -0.01057 -0.01057 -0.01057
-0.08563 0.00328 0.59656 0.21180 0.21180 0.05798 -0.08030 -0.08030
-0.08563 0.00328 0.21180 0.59656 0.21180 -0.08030 0.05798 -0.08030
-0.08563 0.00328 0.21180 0.21180 0.59656 -0.08030 -0.08030 0.05798
0.04127 -0.01057 0.05798 -0.08030 -0.08030 0.03770 -0.01199 -0.01199
0.04127 -0.01057 -0.08030 0.05798 -0.08030 -0.01199 0.03770 -0.01199
0.04127 -0.01057 -0.08030 -0.08030 0.05798 -0.01199 -0.01199 0.03770
Atom # 1 - Spin component 2
0.96350 -0.29625 -0.08563 -0.08563 -0.08563 0.04127 0.04127 0.04127
-0.29625 0.09269 0.00328 0.00328 0.00328 -0.01057 -0.01057 -0.01057
-0.08563 0.00328 0.59656 0.21180 0.21180 0.05798 -0.08030 -0.08030
-0.08563 0.00328 0.21180 0.59656 0.21180 -0.08030 0.05798 -0.08030
-0.08563 0.00328 0.21180 0.21180 0.59656 -0.08030 -0.08030 0.05798
0.04127 -0.01057 0.05798 -0.08030 -0.08030 0.03770 -0.01199 -0.01199
0.04127 -0.01057 -0.08030 0.05798 -0.08030 -0.01199 0.03770 -0.01199
0.04127 -0.01057 -0.08030 -0.08030 0.05798 -0.01199 -0.01199 0.03770
Atom # 2 - Spin component 1
0.96350 -0.29625 0.08563 0.08563 0.08563 -0.04127 -0.04127 -0.04127
-0.29625 0.09269 -0.00328 -0.00328 -0.00328 0.01057 0.01057 0.01057
0.08563 -0.00328 0.59656 0.21180 0.21180 0.05798 -0.08030 -0.08030
0.08563 -0.00328 0.21180 0.59656 0.21180 -0.08030 0.05798 -0.08030
0.08563 -0.00328 0.21180 0.21180 0.59656 -0.08030 -0.08030 0.05798
-0.04127 0.01057 0.05798 -0.08030 -0.08030 0.03770 -0.01199 -0.01199
-0.04127 0.01057 -0.08030 0.05798 -0.08030 -0.01199 0.03770 -0.01199
-0.04127 0.01057 -0.08030 -0.08030 0.05798 -0.01199 -0.01199 0.03770
Atom # 2 - Spin component 2
0.96350 -0.29625 0.08563 0.08563 0.08563 -0.04127 -0.04127 -0.04127
-0.29625 0.09269 -0.00328 -0.00328 -0.00328 0.01057 0.01057 0.01057
0.08563 -0.00328 0.59656 0.21180 0.21180 0.05798 -0.08030 -0.08030
0.08563 -0.00328 0.21180 0.59656 0.21180 -0.08030 0.05798 -0.08030
0.08563 -0.00328 0.21180 0.21180 0.59656 -0.08030 -0.08030 0.05798
-0.04127 0.01057 0.05798 -0.08030 -0.08030 0.03770 -0.01199 -0.01199
-0.04127 0.01057 -0.08030 0.05798 -0.08030 -0.01199 0.03770 -0.01199
-0.04127 0.01057 -0.08030 -0.08030 0.05798 -0.01199 -0.01199 0.03770
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.7018E-13; max= 2.0123E-12
0.0000 0.0000 0.0000 1 2.01227E-12 kpt; spin; max resid(k); each band:
1.91E-22 7.66E-20 1.60E-19 1.60E-19 2.86E-19 2.86E-19 2.34E-21 9.79E-22
3.02E-20 2.99E-14 2.01E-12 5.97E-18
0.0000 0.0000 0.0000 2 2.01227E-12 kpt; spin; max resid(k); each band:
1.91E-22 7.66E-20 1.60E-19 1.60E-19 2.86E-19 2.86E-19 2.34E-21 9.79E-22
3.01E-20 2.99E-14 2.01E-12 5.97E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.220000000000 0.220000000000 0.220000000000
rms dE/dt= 1.6484E+00; max dE/dt= 1.6484E+00; dE/dt below (all hartree)
1 1.648435557666 1.648435557666 1.648435557666
2 -1.648435557666 -1.648435557666 -1.648435557666
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.81493290122860 0.81493290122860 0.81493290122860
cartesian forces (hartree/bohr) at end:
1 -0.23549079395230 -0.23549079395230 -0.23549079395230
2 0.23549079395230 0.23549079395230 0.23549079395230
frms,max,avg= 2.3549079E-01 2.3549079E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -12.10942248780230 -12.10942248780229 -12.10942248780230
2 12.10942248780230 12.10942248780229 12.10942248780230
frms,max,avg= 1.2109422E+01 1.2109422E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t23_MPI4o_DS9_EIG
Fermi (or HOMO) energy (hartree) = 0.47346 Average Vxc (hartree)= -0.46248
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.35817 0.29978 0.47346 0.47346 0.52407 0.52407 0.69399 0.80947
0.98818 1.25674 1.25674 1.30075
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.35817 0.29978 0.47346 0.47346 0.52407 0.52407 0.69399 0.80947
0.98818 1.25674 1.25674 1.30075
Fermi (or HOMO) energy (eV) = 12.88361 Average Vxc (eV)= -12.58459
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.74617 8.15730 12.88361 12.88361 14.26076 14.26076 18.88438 22.02668
26.88967 34.19762 34.19762 35.39507
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.74617 8.15730 12.88361 12.88361 14.26076 14.26076 18.88438 22.02668
26.88967 34.19762 34.19762 35.39507
Total charge density [el/Bohr^3]
, Maximum= 3.8654E-01 at reduced coord. 0.1111 0.1111 0.1111
,Next maximum= 3.8516E-01 at reduced coord. 0.1389 0.1389 0.1389
, Minimum= 9.0829E-03 at reduced coord. 0.5000 0.4722 0.4722
,Next minimum= 9.0829E-03 at reduced coord. 0.4722 0.5000 0.4722
Spin up density [el/Bohr^3]
, Maximum= 1.9327E-01 at reduced coord. 0.1111 0.1111 0.1111
,Next maximum= 1.9258E-01 at reduced coord. 0.1389 0.1389 0.1389
, Minimum= 4.5414E-03 at reduced coord. 0.5000 0.4722 0.4722
,Next minimum= 4.5414E-03 at reduced coord. 0.4722 0.5000 0.4722
Spin down density [el/Bohr^3]
, Maximum= 1.9327E-01 at reduced coord. 0.1111 0.1111 0.1111
,Next maximum= 1.9258E-01 at reduced coord. 0.1389 0.1389 0.1389
, Minimum= 4.5414E-03 at reduced coord. 0.5000 0.4722 0.4722
,Next minimum= 4.5414E-03 at reduced coord. 0.4722 0.5000 0.4722
Magnetization (spin up - spin down) [el/Bohr^3]
, Maximum= 8.9001E-13 at reduced coord. 0.9444 0.9722 0.4722
,Next maximum= 6.2056E-13 at reduced coord. 0.9722 0.9722 0.4722
, Minimum= -1.2806E-13 at reduced coord. 0.0000 0.0000 0.0000
,Next minimum= -2.6201E-13 at reduced coord. 0.0278 0.0000 0.0000
Relative magnetization (=zeta, between -1 and 1)
, Maximum= 1.0093E-11 at reduced coord. 0.2500 0.9167 0.4722
,Next maximum= 9.1047E-12 at reduced coord. 0.2222 0.9444 0.4722
, Minimum= -2.7148E-11 at reduced coord. 0.5556 0.5278 0.2500
,Next minimum= -2.7145E-11 at reduced coord. 0.5278 0.5556 0.2500
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 8.71250469952974E+00
Hartree energy = 1.52253108886742E+00
XC energy = -3.90577897416891E+00
Ewald energy = -1.22408856604630E+01
PspCore energy = 5.49532697036698E-01
Loc. psp. energy= -6.85227632802931E+00
Spherical terms = 1.79642871954205E+00
>>>>>>>>> Etotal= -1.04179437576853E+01
"Double-counting" decomposition of free energy:
Band energy = 1.77707717559462E+00
Ewald energy = -1.22408856604630E+01
PspCore energy = 5.49532697036698E-01
Dble-C XC-energy= -6.31916895288945E-01
Spherical terms = 1.28249166687270E-01
>>>> Etotal (DC)= -1.04179435164333E+01
>Total energy in eV = -2.83486666622265E+02
>Total DC energy in eV = -2.83486660057466E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.17911279E-03 sigma(3 2)= -1.74491812E-03
sigma(2 2)= -8.17911279E-03 sigma(3 1)= -1.74491812E-03
sigma(3 3)= -8.17911279E-03 sigma(2 1)= -1.74491812E-03
-Cartesian components of stress tensor (GPa) [Pressure= 2.4064E+02 GPa]
- sigma(1 1)= -2.40637766E+02 sigma(3 2)= -5.13372548E+01
- sigma(2 2)= -2.40637766E+02 sigma(3 1)= -5.13372548E+01
- sigma(3 3)= -2.40637766E+02 sigma(2 1)= -5.13372548E+01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell2 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell3 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell4 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell5 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell6 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell7 6.9776383933E+00 6.9776383933E+00 6.9776383933E+00 Bohr
acell8 6.6937836336E+00 6.6937836336E+00 6.6937836336E+00 Bohr
acell9 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 1.20110000E+01
densfor_pred 1
diecut1 4.00000000E+00 Hartree
diecut2 4.00000000E+00 Hartree
diecut3 2.20000000E+00 Hartree
diecut4 2.20000000E+00 Hartree
diecut5 2.20000000E+00 Hartree
diecut6 2.20000000E+00 Hartree
diecut7 4.00000000E+00 Hartree
diecut8 2.20000000E+00 Hartree
diecut9 2.20000000E+00 Hartree
diemac 1.20000000E+01
diemix1 1.00000000E+00
diemix2 1.00000000E+00
diemix3 7.00000000E-01
diemix4 7.00000000E-01
diemix5 7.00000000E-01
diemix6 7.00000000E-01
diemix7 1.00000000E+00
diemix8 7.00000000E-01
diemix9 7.00000000E-01
dilatmx1 1.00000000E+00
dilatmx2 1.00000000E+00
dilatmx3 1.00000000E+00
dilatmx4 1.00000000E+00
dilatmx5 1.00000000E+00
dilatmx6 1.00000000E+00
dilatmx7 1.10000000E+00
dilatmx8 1.10000000E+00
dilatmx9 1.00000000E+00
ecut 1.60000000E+01 Hartree
ecutsm1 0.00000000E+00 Hartree
ecutsm2 0.00000000E+00 Hartree
ecutsm3 0.00000000E+00 Hartree
ecutsm4 0.00000000E+00 Hartree
ecutsm5 0.00000000E+00 Hartree
ecutsm6 0.00000000E+00 Hartree
ecutsm7 5.00000000E-01 Hartree
ecutsm8 5.00000000E-01 Hartree
ecutsm9 0.00000000E+00 Hartree
enunit 2
etotal1 -1.0420271361E+01
etotal2 -1.0420271361E+01
etotal3 -1.1476795049E+01
etotal4 -1.1476795049E+01
etotal5 -1.0655042479E+01
etotal6 -1.0655042424E+01
etotal7 -1.1492846788E+01
etotal8 -1.1510494479E+01
etotal9 -1.0417943516E+01
fcart1 -2.3556823215E-01 -2.3556823215E-01 -2.3556823215E-01
2.3556823215E-01 2.3556823215E-01 2.3556823215E-01
fcart2 -2.3556823215E-01 -2.3556823215E-01 -2.3556823215E-01
2.3556823215E-01 2.3556823215E-01 2.3556823215E-01
fcart3 -8.3477691990E-02 -8.3477691990E-02 -8.3477691990E-02
8.3477691990E-02 8.3477691990E-02 8.3477691990E-02
fcart4 -8.3477692000E-02 -8.3477692000E-02 -8.3477692000E-02
8.3477692000E-02 8.3477692000E-02 8.3477692000E-02
fcart5 1.9544864849E-01 1.9544864849E-01 1.9544864849E-01
-1.9544864849E-01 -1.9544864849E-01 -1.9544864849E-01
fcart6 1.9544869962E-01 1.9544869962E-01 1.9544869962E-01
-1.9544869962E-01 -1.9544869962E-01 -1.9544869962E-01
fcart7 8.3190011423E-03 8.3190011423E-03 8.3190011423E-03
-8.3190011423E-03 -8.3190011423E-03 -8.3190011423E-03
fcart8 -2.0165851186E-03 -2.0165851186E-03 -2.0165851186E-03
2.0165851186E-03 2.0165851186E-03 2.0165851186E-03
fcart9 -2.3549079395E-01 -2.3549079395E-01 -2.3549079395E-01
2.3549079395E-01 2.3549079395E-01 2.3549079395E-01
ionmov1 0
ionmov2 0
ionmov3 0
ionmov4 0
ionmov5 3
ionmov6 3
ionmov7 3
ionmov8 3
ionmov9 0
iprcel1 45
iprcel2 45
iprcel3 0
iprcel4 0
iprcel5 0
iprcel6 0
iprcel7 45
iprcel8 0
iprcel9 0
iscf1 17
iscf2 17
iscf3 17
iscf4 17
iscf5 7
iscf6 17
iscf7 17
iscf8 17
iscf9 17
istwfk1 2
istwfk2 2
istwfk5 1
istwfk6 1
istwfk9 1
ixc1 2
ixc2 2
ixc3 2
ixc4 2
ixc5 2
ixc6 2
ixc7 2
ixc8 2
ixc9 1
jdtset 1 2 3 4 5 6 7 8 9
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt3 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 2.50000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -3.75000000E-01 5.00000000E-01
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
-2.50000000E-01 -2.50000000E-01 -3.75000000E-01
-1.25000000E-01 -2.50000000E-01 -2.50000000E-01
-1.25000000E-01 -1.25000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
kpt4 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 2.50000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -3.75000000E-01 5.00000000E-01
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
-2.50000000E-01 -2.50000000E-01 -3.75000000E-01
-1.25000000E-01 -2.50000000E-01 -2.50000000E-01
-1.25000000E-01 -1.25000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt7 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 2.50000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -3.75000000E-01 5.00000000E-01
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
-2.50000000E-01 -2.50000000E-01 -3.75000000E-01
-1.25000000E-01 -2.50000000E-01 -2.50000000E-01
-1.25000000E-01 -1.25000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
kpt8 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 2.50000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -3.75000000E-01 5.00000000E-01
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
-2.50000000E-01 -2.50000000E-01 -3.75000000E-01
-1.25000000E-01 -2.50000000E-01 -2.50000000E-01
-1.25000000E-01 -1.25000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlen1 2.00000000E+01
kptrlen2 2.00000000E+01
kptrlen3 2.80000000E+01
kptrlen4 2.80000000E+01
kptrlen5 2.00000000E+01
kptrlen6 2.00000000E+01
kptrlen7 2.80000000E+01
kptrlen8 2.80000000E+01
kptrlen9 2.00000000E+01
kptopt1 0
kptopt2 0
kptopt3 1
kptopt4 1
kptopt5 0
kptopt6 0
kptopt7 1
kptopt8 1
kptopt9 0
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
P mkmem1 1
P mkmem2 1
P mkmem3 30
P mkmem4 30
P mkmem5 1
P mkmem6 1
P mkmem7 30
P mkmem8 30
P mkmem9 1
natom 2
npfft 2
npband 2
nband1 12
nband2 12
nband3 12
nband4 12
nband5 12
nband6 12
nband7 12
nband8 12
nband9 12
ndtset 9
ngfft 18 18 18
ngfftdg 36 36 36
nkpt1 1
nkpt2 1
nkpt3 30
nkpt4 30
nkpt5 1
nkpt6 1
nkpt7 30
nkpt8 30
nkpt9 1
nloc_alg 2
nloc_mem 1
nspden1 1
nspden2 1
nspden3 1
nspden4 1
nspden5 1
nspden6 1
nspden7 1
nspden8 1
nspden9 2
nsppol1 1
nsppol2 1
nsppol3 1
nsppol4 1
nsppol5 1
nsppol6 1
nsppol7 1
nsppol8 1
nsppol9 2
nstep 20
nsym 12
ntime1 0
ntime2 0
ntime3 0
ntime4 0
ntime5 2
ntime6 2
ntime7 2
ntime8 2
ntime9 0
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ6 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ7 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ8 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ9 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt1 0
occopt2 7
occopt3 0
occopt4 7
occopt5 0
occopt6 7
occopt7 0
occopt8 7
occopt9 1
optcell1 0
optcell2 0
optcell3 0
optcell4 0
optcell5 0
optcell6 0
optcell7 1
optcell8 1
optcell9 0
paral_kgb 1
pawecutdg 5.00000000E+01 Hartree
pawmixdg 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
strten1 -8.1997675691E-03 -8.1997675691E-03 -8.1997675691E-03
-1.7475358242E-03 -1.7475358242E-03 -1.7475358242E-03
strten2 -8.1997675694E-03 -8.1997675694E-03 -8.1997675694E-03
-1.7475358242E-03 -1.7475358242E-03 -1.7475358242E-03
strten3 1.2024312566E-03 1.2024312566E-03 1.2024312566E-03
-1.3649655150E-04 -1.3649655150E-04 -1.3649655150E-04
strten4 1.2024312544E-03 1.2024312544E-03 1.2024312544E-03
-1.3649655160E-04 -1.3649655160E-04 -1.3649655160E-04
strten5 -6.2085611522E-03 -6.2085611522E-03 -6.2085611522E-03
-4.6531672235E-03 -4.6531672235E-03 -4.6531672235E-03
strten6 -6.2085638825E-03 -6.2085638825E-03 -6.2085638825E-03
-4.6531664384E-03 -4.6531664384E-03 -4.6531664384E-03
strten7 3.2608499857E-03 3.2608499857E-03 3.2608499857E-03
-7.0973309381E-06 -7.0973309381E-06 -7.0973309381E-06
strten8 -4.7668716331E-05 -4.7668716331E-05 -4.7668716331E-05
-6.2798322435E-06 -6.2798322435E-06 -6.2798322435E-06
strten9 -8.1791127902E-03 -8.1791127902E-03 -8.1791127902E-03
-1.7449181196E-03 -1.7449181196E-03 -1.7449181196E-03
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
toldfe1 1.00000000E-10 Hartree
toldfe2 1.00000000E-10 Hartree
toldfe3 1.00000000E-10 Hartree
toldfe4 1.00000000E-10 Hartree
toldfe5 0.00000000E+00 Hartree
toldfe6 0.00000000E+00 Hartree
toldfe7 0.00000000E+00 Hartree
toldfe8 0.00000000E+00 Hartree
toldfe9 1.00000000E-10 Hartree
toldff1 0.00000000E+00
toldff2 0.00000000E+00
toldff3 0.00000000E+00
toldff4 0.00000000E+00
toldff5 1.00000000E-06
toldff6 1.00000000E-06
toldff7 1.00000000E-06
toldff8 1.00000000E-05
toldff9 0.00000000E+00
tolmxf1 5.00000000E-05
tolmxf2 5.00000000E-05
tolmxf3 5.00000000E-05
tolmxf4 5.00000000E-05
tolmxf5 1.00000000E-05
tolmxf6 1.00000000E-05
tolmxf7 1.00000000E-05
tolmxf8 1.00000000E-05
tolmxf9 5.00000000E-05
tsmear1 4.00000000E-02 Hartree
tsmear2 1.00000000E-03 Hartree
tsmear3 4.00000000E-02 Hartree
tsmear4 1.00000000E-03 Hartree
tsmear5 4.00000000E-02 Hartree
tsmear6 1.00000000E-03 Hartree
tsmear7 4.00000000E-02 Hartree
tsmear8 1.00000000E-03 Hartree
tsmear9 4.00000000E-02 Hartree
typat 1 1
useylm 1
wfoptalg 4
wtk1 1.00000
wtk2 1.00000
wtk3 0.04688 0.02344 0.04688 0.04688 0.04688 0.02344
0.04688 0.02344 0.04688 0.04688 0.04688 0.04688
0.02344 0.04688 0.04688 0.02344 0.04688 0.02344
0.02344 0.02344 0.04688 0.02344 0.04688 0.02344
0.02344 0.02344 0.00781 0.02344 0.02344 0.00781
wtk4 0.04688 0.02344 0.04688 0.04688 0.04688 0.02344
0.04688 0.02344 0.04688 0.04688 0.04688 0.04688
0.02344 0.04688 0.04688 0.02344 0.04688 0.02344
0.02344 0.02344 0.04688 0.02344 0.04688 0.02344
0.02344 0.02344 0.00781 0.02344 0.02344 0.00781
wtk5 1.00000
wtk6 1.00000
wtk7 0.04688 0.02344 0.04688 0.04688 0.04688 0.02344
0.04688 0.02344 0.04688 0.04688 0.04688 0.04688
0.02344 0.04688 0.04688 0.02344 0.04688 0.02344
0.02344 0.02344 0.04688 0.02344 0.04688 0.02344
0.02344 0.02344 0.00781 0.02344 0.02344 0.00781
wtk8 0.04688 0.02344 0.04688 0.04688 0.04688 0.02344
0.04688 0.02344 0.04688 0.04688 0.04688 0.04688
0.02344 0.04688 0.04688 0.02344 0.04688 0.02344
0.02344 0.02344 0.04688 0.02344 0.04688 0.02344
0.02344 0.02344 0.00781 0.02344 0.02344 0.00781
wtk9 1.00000
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
xangst5 -3.1164332807E-01 -3.1164332807E-01 -3.1164332807E-01
1.1265762293E+00 1.1265762293E+00 1.1265762293E+00
xangst6 -3.1164335279E-01 -3.1164335279E-01 -3.1164335279E-01
1.1265762540E+00 1.1265762540E+00 1.1265762540E+00
xangst7 -6.2902852066E-02 -6.2902852066E-02 -6.2902852066E-02
8.7523243772E-01 8.7523243772E-01 8.7523243772E-01
xangst8 -5.1802898185E-02 -5.1802898185E-02 -5.1802898185E-02
8.3108640058E-01 8.3108640058E-01 8.3108640058E-01
xangst9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
xcart5 -5.8892054120E-01 -5.8892054120E-01 -5.8892054120E-01
2.1289205412E+00 2.1289205412E+00 2.1289205412E+00
xcart6 -5.8892058791E-01 -5.8892058791E-01 -5.8892058791E-01
2.1289205879E+00 2.1289205879E+00 2.1289205879E+00
xcart7 -1.1886916338E-01 -1.1886916338E-01 -1.1886916338E-01
1.6539496099E+00 1.6539496099E+00 1.6539496099E+00
xcart8 -9.7893290459E-02 -9.7893290459E-02 -9.7893290459E-02
1.5705256899E+00 1.5705256899E+00 1.5705256899E+00
xcart9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
xred4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
xred5 -8.4131505886E-02 -8.4131505886E-02 -8.4131505886E-02
3.0413150589E-01 3.0413150589E-01 3.0413150589E-01
xred6 -8.4131512559E-02 -8.4131512559E-02 -8.4131512559E-02
3.0413151256E-01 3.0413151256E-01 3.0413151256E-01
xred7 -1.7035729954E-02 -1.7035729954E-02 -1.7035729954E-02
2.3703572995E-01 2.3703572995E-01 2.3703572995E-01
xred8 -1.4624507725E-02 -1.4624507725E-02 -1.4624507725E-02
2.3462450772E-01 2.3462450772E-01 2.3462450772E-01
xred9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
znucl 6.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
-
- Proc. 0 individual time (sec): cpu= 279.7 wall= 279.7
================================================================================
Calculation completed.
.Delivered 20 WARNINGs and 35 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1118.6 wall= 1118.6
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