forum@abinit.org
Subject: The ABINIT Users Mailing List ( CLOSED )
List archive
- From: Emmanuel Arras <emmanuel.arras@cea.fr>
- To: forum@abinit.org
- Subject: [abinit-forum] ecutsm and stress
- Date: Tue, 07 Apr 2009 15:46:45 +0200
|
I have a problem with ecutsm and stress. I use Aluminium with HGH Krack
pseudo as an exemple (files attached) The sheme I use is the following : - Dataset 1 : full relaxation (optcell 2) with ecut 61 Ry, ecutsm 1 Ry, dilatmx 1.2 - Dataset 2 : use dataset 1 cell, and compute total energy (optcell 0) with ecut 61.0 Ry, ecutsm 0 Ry - Dataset 3 : use dataset 1 cell, and compute total energy (optcell 0) with ecut 60.5 Ry, ecutsm 0 Ry - Dataset 4 : use dataset 1 cell, and compute total energy (optcell 0) with ecut 60.0 Ry, ecutsm 0 Ry The cutoff is completely converged at 60 Ry ( better than 0.03 mHa / atom). The stress tensors I get for the 4 datasets are the following : =DATASET 1======================================================== -Cartesian components of stress tensor (GPa) [Pressure= 6.4834E-06 GPa] - sigma(1 1)= -6.48337726E-06 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.48337716E-06 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -6.48337709E-06 sigma(2 1)= 0.00000000E+00 =DATASET 2======================================================== -Cartesian components of stress tensor (GPa) [Pressure= -1.5177E-02 GPa] - sigma(1 1)= 1.51766871E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.51766871E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.51766871E-02 sigma(2 1)= 0.00000000E+00 =DATASET 3======================================================== -Cartesian components of stress tensor (GPa) [Pressure= -1.5484E-02 GPa] - sigma(1 1)= 1.54841346E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.54841346E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.54841346E-02 sigma(2 1)= 0.00000000E+00 =DATASET 4======================================================== -Cartesian components of stress tensor (GPa) [Pressure= -1.5770E-02 GPa] - sigma(1 1)= 1.57695987E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.57695987E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.57695987E-02 sigma(2 1)= 0.00000000E+00 Now my problem : I don't understand why there is such a strong discrepency between the calculations for the components of stress tensor between "with ecutsm" and "without ecutsm". I get that the basis is not the same, and that the equilibrium parameter shoult not be the same, but I don't understand why none of the results for 61Ry, 60.5Ry and 60 Ry reproduce better 61 Ry + ecutsm 1 Ry... If I redo the same calculations with 101, 100.5 and 100 Ry, it gives the following results : =DATASET 1======================================================== -Cartesian components of stress tensor (GPa) [Pressure= 5.7236E-06 GPa] - sigma(1 1)= -5.72364208E-06 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -5.72364231E-06 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -5.72364218E-06 sigma(2 1)= 0.00000000E+00 =DATASET 2======================================================== -Cartesian components of stress tensor (GPa) [Pressure= -8.6571E-04 GPa] - sigma(1 1)= 8.65710967E-04 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 8.65710967E-04 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 8.65710967E-04 sigma(2 1)= 0.00000000E+00 =DATASET 3======================================================== -Cartesian components of stress tensor (GPa) [Pressure= -9.0825E-04 GPa] - sigma(1 1)= 9.08253977E-04 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.08253977E-04 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.08253977E-04 sigma(2 1)= 0.00000000E+00 =DATASET 4======================================================== -Cartesian components of stress tensor (GPa) [Pressure= -9.5470E-04 GPa] - sigma(1 1)= 9.54700058E-04 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.54700058E-04 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.54700058E-04 sigma(2 1)= 0.00000000E+00 we can see that the difference is indeed smaller, but still... Is it normal? Thanks Emmanuel ARRAS L_Sim (Laboratoire de Simulation Atomistique) SP2M / INAC CEA Grenoble tel : 00 33 4 38786862 |
13 3 070301 zatom,zion,pspdat
10 11 1 0 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well
0.45000000 1 -7.55476126
rloc nloc c1
2
nnonloc
0.48743529 2 6.95993832 -1.88883584
rs ns hs11 hs12
2.43847659
hs22
0.56218949 2 1.86529857 0.00000000
rp np hp11 hp12
0.00000000
hp22
0.01323750 -0.01265070
kp11 kp12
0.01496851
kp22
ndtset 4
nband 12
diemac 10000
diemix 0.8d0
occopt 3
tsmear 300 K
toldfe 1.0d-9
nstep 50
ionmov1 2
tolmxf1 1.0d-6
ntime1 50
optcell1 2
strfact1 1000
getwfk2 1
getwfk3 1
getwfk4 1
getcell2 1
getcell3 1
getcell4 1
ecut1 61.0 Ry
ecutsm1 1 Ry
dilatmx1 1.2
ecut2 61.0 Ry
#ecutsm2 0 Ry
#dilatmx2 1.0
ecut3 60.5 Ry
#ecutsm 1 Ry
#dilatmx 1.0
ecut4 60.0 Ry
#ecutsm 1 Ry
#dilatmx 1.0
iscf 7
############################################# K-POINTS
##############################################
kptopt 1
ngkpt 12 12 12
nshiftk 1
shiftk
0.5 0.5 0.5
############################################# GEOMETRY
##############################################
chkprim 0
acell 3*4.03813 Angstrom
natom 4
ntypat 1
znucl 13
typat 4*1
xred
0.0 0.0 0.0
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
.Version 5.6.5 of ABINIT
.(MPI version, prepared for a x86_64_linux_pathscale2.5 computer)
.Copyright (C) 1998-2008 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 ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
.Starting date : Tue 7 Apr 2009.
- input file -> Al.in
- output file -> Al.out
- root for input files -> Al_in
- root for output files -> Al_out
DATASET 1 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 2 iscf = 7 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 12 mffmem =
1
P mgfft = 48 mkmem = 4 mpssoang= 2 mpw =
6205
mqgrid = 3001 natom = 4 nfft = 110592 nkpt =
56
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 192 n1xccc = 0 ntypat = 1 occopt =
3
================================================================================
P This job should need less than 39.942 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 63.627 Mbytes ; DEN or POT disk file : 0.846 Mbytes.
================================================================================
DATASET 2 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 12 mffmem =
1
P mgfft = 40 mkmem = 4 mpssoang= 2 mpw =
3620
mqgrid = 3001 natom = 4 nfft = 64000 nkpt =
56
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 192 n1xccc = 0 ntypat = 1 occopt =
3
================================================================================
memory : COMMENT -
The determination of memory needs at this stage is meaningless,
since getcell = 1 is non-zero, while idtset= 2.
The following numbers are obtained by supposing that acell and rprim
are NOT taken from a previous dataset. You cannot rely on them.
P This job should need less than 23.686 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 37.121 Mbytes ; DEN or POT disk file : 0.490 Mbytes.
================================================================================
DATASET 3 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 12 mffmem =
1
P mgfft = 40 mkmem = 4 mpssoang= 2 mpw =
3555
mqgrid = 3001 natom = 4 nfft = 64000 nkpt =
56
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 192 n1xccc = 0 ntypat = 1 occopt =
3
================================================================================
memory : COMMENT -
The determination of memory needs at this stage is meaningless,
since getcell = 1 is non-zero, while idtset= 3.
The following numbers are obtained by supposing that acell and rprim
are NOT taken from a previous dataset. You cannot rely on them.
P This job should need less than 23.636 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 36.455 Mbytes ; DEN or POT disk file : 0.490 Mbytes.
================================================================================
DATASET 4 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 12 mffmem =
1
P mgfft = 40 mkmem = 4 mpssoang= 2 mpw =
3509
mqgrid = 3001 natom = 4 nfft = 64000 nkpt =
56
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 192 n1xccc = 0 ntypat = 1 occopt =
3
================================================================================
memory : COMMENT -
The determination of memory needs at this stage is meaningless,
since getcell = 1 is non-zero, while idtset= 4.
The following numbers are obtained by supposing that acell and rprim
are NOT taken from a previous dataset. You cannot rely on them.
P This job should need less than 23.600 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 35.983 Mbytes ; DEN or POT disk file : 0.490 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 7.6309597890E+00 7.6309597890E+00 7.6309597890E+00 Bohr
amu 2.69815390E+01
diemac 1.00000000E+04
diemix 8.00000000E-01
dilatmx1 1.20000000E+00
dilatmx2 1.00000000E+00
dilatmx3 1.00000000E+00
dilatmx4 1.00000000E+00
ecut1 3.05000000E+01 Hartree
ecut2 3.05000000E+01 Hartree
ecut3 3.02500000E+01 Hartree
ecut4 3.00000000E+01 Hartree
ecutsm1 5.00000000E-01 Hartree
ecutsm2 0.00000000E+00 Hartree
ecutsm3 0.00000000E+00 Hartree
ecutsm4 0.00000000E+00 Hartree
getcell1 0
getcell2 1
getcell3 1
getcell4 1
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
ionmov1 2
ionmov2 0
ionmov3 0
ionmov4 0
ixc 11
jdtset 1 2 3 4
kpt 4.16666667E-02 4.16666667E-02 4.16666667E-02
1.25000000E-01 4.16666667E-02 4.16666667E-02
2.08333333E-01 4.16666667E-02 4.16666667E-02
2.91666667E-01 4.16666667E-02 4.16666667E-02
3.75000000E-01 4.16666667E-02 4.16666667E-02
4.58333333E-01 4.16666667E-02 4.16666667E-02
1.25000000E-01 1.25000000E-01 4.16666667E-02
2.08333333E-01 1.25000000E-01 4.16666667E-02
2.91666667E-01 1.25000000E-01 4.16666667E-02
3.75000000E-01 1.25000000E-01 4.16666667E-02
4.58333333E-01 1.25000000E-01 4.16666667E-02
2.08333333E-01 2.08333333E-01 4.16666667E-02
2.91666667E-01 2.08333333E-01 4.16666667E-02
3.75000000E-01 2.08333333E-01 4.16666667E-02
4.58333333E-01 2.08333333E-01 4.16666667E-02
2.91666667E-01 2.91666667E-01 4.16666667E-02
3.75000000E-01 2.91666667E-01 4.16666667E-02
4.58333333E-01 2.91666667E-01 4.16666667E-02
3.75000000E-01 3.75000000E-01 4.16666667E-02
4.58333333E-01 3.75000000E-01 4.16666667E-02
4.58333333E-01 4.58333333E-01 4.16666667E-02
1.25000000E-01 1.25000000E-01 1.25000000E-01
2.08333333E-01 1.25000000E-01 1.25000000E-01
2.91666667E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
4.58333333E-01 1.25000000E-01 1.25000000E-01
2.08333333E-01 2.08333333E-01 1.25000000E-01
2.91666667E-01 2.08333333E-01 1.25000000E-01
3.75000000E-01 2.08333333E-01 1.25000000E-01
4.58333333E-01 2.08333333E-01 1.25000000E-01
2.91666667E-01 2.91666667E-01 1.25000000E-01
3.75000000E-01 2.91666667E-01 1.25000000E-01
4.58333333E-01 2.91666667E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
4.58333333E-01 3.75000000E-01 1.25000000E-01
4.58333333E-01 4.58333333E-01 1.25000000E-01
2.08333333E-01 2.08333333E-01 2.08333333E-01
2.91666667E-01 2.08333333E-01 2.08333333E-01
3.75000000E-01 2.08333333E-01 2.08333333E-01
4.58333333E-01 2.08333333E-01 2.08333333E-01
2.91666667E-01 2.91666667E-01 2.08333333E-01
3.75000000E-01 2.91666667E-01 2.08333333E-01
4.58333333E-01 2.91666667E-01 2.08333333E-01
3.75000000E-01 3.75000000E-01 2.08333333E-01
4.58333333E-01 3.75000000E-01 2.08333333E-01
4.58333333E-01 4.58333333E-01 2.08333333E-01
2.91666667E-01 2.91666667E-01 2.91666667E-01
3.75000000E-01 2.91666667E-01 2.91666667E-01
4.58333333E-01 2.91666667E-01 2.91666667E-01
3.75000000E-01 3.75000000E-01 2.91666667E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 9.15715175E+01
kptopt 1
kptrlatt 12 0 0 0 12 0 0 0 12
P mkmem 4
natom 4
nband 12
ndtset 4
ngfft1 48 48 48
ngfft2 40 40 40
ngfft3 40 40 40
ngfft4 40 40 40
nkpt 56
nstep 50
nsym 192
ntime1 50
ntime2 0
ntime3 0
ntime4 0
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 3
optcell1 2
optcell2 0
optcell3 0
optcell4 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
strfact1 1.00000000E+03
strfact2 1.00000000E+02
strfact3 1.00000000E+02
strfact4 1.00000000E+02
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
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 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0
0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0
0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0
0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0
0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0
0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0
1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0
-1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0
-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 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0
0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0
0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0
0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0
0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0
0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 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 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
toldfe 1.00000000E-09 Hartree
tolmxf1 1.00000000E-06
tolmxf2 5.00000000E-05
tolmxf3 5.00000000E-05
tolmxf4 5.00000000E-05
tsmear 9.50044626E-04 Hartree
typat 1 1 1 1
wtk 0.00463 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.02778 0.02778 0.02778 0.02778 0.01389
0.02778 0.02778 0.02778 0.01389 0.02778 0.02778
0.01389 0.02778 0.01389 0.00463 0.01389 0.01389
0.01389 0.01389 0.01389 0.02778 0.02778 0.02778
0.01389 0.02778 0.02778 0.01389 0.02778 0.01389
0.00463 0.01389 0.01389 0.01389 0.01389 0.02778
0.02778 0.01389 0.02778 0.01389 0.00463 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0190650000E+00 2.0190650000E+00 0.0000000000E+00
2.0190650000E+00 0.0000000000E+00 2.0190650000E+00
0.0000000000E+00 2.0190650000E+00 2.0190650000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8154798945E+00 3.8154798945E+00 0.0000000000E+00
3.8154798945E+00 0.0000000000E+00 3.8154798945E+00
0.0000000000E+00 3.8154798945E+00 3.8154798945E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
znucl 13.00000
================================================================================
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.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 7.6309598 0.0000000 0.0000000 G(1)= 0.1310451 0.0000000
0.0000000
R(2)= 0.0000000 7.6309598 0.0000000 G(2)= 0.0000000 0.1310451
0.0000000
R(3)= 0.0000000 0.0000000 7.6309598 G(3)= 0.0000000 0.0000000
0.1310451
Unit cell volume ucvol= 4.4436260E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 43.920 => boxcut(ratio)= 2.10846
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 13al.3.hgh
- pspatm: opening atomic psp file 13al.3.hgh
Goedecker pseudopotential for Al
13.00000 3.00000 70301 znucl, zion, pspdat
10 11 1 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc(1:1)= -7.5547613
for angular momentum l = 0 r(l) = 0.4874353
h11, h12, h13 = 6.9599383 -1.8888358 0.0000000
h22, h23 = 2.4384766 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.5621895
h11, h12, h13 = 1.8652986 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0132375 -0.0126507 0.0000000
k22, k23 = 0.0149685 0.0000000
k33 = 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm: epsatm= -7.02543141
--- l ekb(1:nproj) -->
0 0.719784 3.138644
1 0.000000 0.742672
pspatm: atomic psp has been read and splines computed
-3.37220708E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 6160 for ikpt= 1 by node 0
P newkpt: treating 12 bands with npw= 6183 for ikpt= 2 by node 0
P newkpt: treating 12 bands with npw= 6191 for ikpt= 3 by node 0
P newkpt: treating 12 bands with npw= 6185 for ikpt= 4 by node 0
P newkpt: treating 12 bands with npw= 6188 for ikpt= 5 by node 1
P newkpt: treating 12 bands with npw= 6188 for ikpt= 6 by node 1
P newkpt: treating 12 bands with npw= 6190 for ikpt= 7 by node 1
P newkpt: treating 12 bands with npw= 6185 for ikpt= 8 by node 1
P newkpt: treating 12 bands with npw= 6178 for ikpt= 9 by node 2
P newkpt: treating 12 bands with npw= 6185 for ikpt= 10 by node 2
P newkpt: treating 12 bands with npw= 6192 for ikpt= 11 by node 2
P newkpt: treating 12 bands with npw= 6179 for ikpt= 12 by node 2
P newkpt: treating 12 bands with npw= 6185 for ikpt= 13 by node 3
P newkpt: treating 12 bands with npw= 6179 for ikpt= 14 by node 3
P newkpt: treating 12 bands with npw= 6188 for ikpt= 15 by node 3
P newkpt: treating 12 bands with npw= 6177 for ikpt= 16 by node 3
P newkpt: treating 12 bands with npw= 6175 for ikpt= 17 by node 4
P newkpt: treating 12 bands with npw= 6183 for ikpt= 18 by node 4
P newkpt: treating 12 bands with npw= 6170 for ikpt= 19 by node 4
P newkpt: treating 12 bands with npw= 6177 for ikpt= 20 by node 4
P newkpt: treating 12 bands with npw= 6183 for ikpt= 21 by node 5
P newkpt: treating 12 bands with npw= 6205 for ikpt= 22 by node 5
P newkpt: treating 12 bands with npw= 6185 for ikpt= 23 by node 5
P newkpt: treating 12 bands with npw= 6183 for ikpt= 24 by node 5
P newkpt: treating 12 bands with npw= 6183 for ikpt= 25 by node 6
P newkpt: treating 12 bands with npw= 6183 for ikpt= 26 by node 6
P newkpt: treating 12 bands with npw= 6178 for ikpt= 27 by node 6
P newkpt: treating 12 bands with npw= 6176 for ikpt= 28 by node 6
P newkpt: treating 12 bands with npw= 6172 for ikpt= 29 by node 7
P newkpt: treating 12 bands with npw= 6186 for ikpt= 30 by node 7
P newkpt: treating 12 bands with npw= 6175 for ikpt= 31 by node 7
P newkpt: treating 12 bands with npw= 6169 for ikpt= 32 by node 7
P newkpt: treating 12 bands with npw= 6178 for ikpt= 33 by node 8
P newkpt: treating 12 bands with npw= 6190 for ikpt= 34 by node 8
P newkpt: treating 12 bands with npw= 6176 for ikpt= 35 by node 8
P newkpt: treating 12 bands with npw= 6173 for ikpt= 36 by node 8
P newkpt: treating 12 bands with npw= 6178 for ikpt= 37 by node 9
P newkpt: treating 12 bands with npw= 6174 for ikpt= 38 by node 9
P newkpt: treating 12 bands with npw= 6178 for ikpt= 39 by node 9
P newkpt: treating 12 bands with npw= 6190 for ikpt= 40 by node 9
P newkpt: treating 12 bands with npw= 6182 for ikpt= 41 by node 10
P newkpt: treating 12 bands with npw= 6182 for ikpt= 42 by node 10
P newkpt: treating 12 bands with npw= 6180 for ikpt= 43 by node 10
P newkpt: treating 12 bands with npw= 6187 for ikpt= 44 by node 10
P newkpt: treating 12 bands with npw= 6170 for ikpt= 45 by node 11
P newkpt: treating 12 bands with npw= 6174 for ikpt= 46 by node 11
P newkpt: treating 12 bands with npw= 6169 for ikpt= 47 by node 11
P newkpt: treating 12 bands with npw= 6175 for ikpt= 48 by node 11
P newkpt: treating 12 bands with npw= 6188 for ikpt= 49 by node 12
P newkpt: treating 12 bands with npw= 6175 for ikpt= 50 by node 12
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 6177.852 6177.841
================================================================================
BROYDEN STEP NUMBER 0
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.2853393214742 -8.285E+00 2.410E-02 6.087E+01 0.000E+00
0.000E+00
ETOT 2 -8.2958027686919 -1.046E-02 8.053E-04 5.357E+00 0.000E+00
0.000E+00
ETOT 3 -8.2959301101808 -1.273E-04 1.645E-04 3.572E-02 0.000E+00
0.000E+00
ETOT 4 -8.2959306862210 -5.760E-07 1.094E-04 1.121E-03 0.000E+00
0.000E+00
ETOT 5 -8.2959307184191 -3.220E-08 2.183E-04 3.279E-05 0.000E+00
0.000E+00
ETOT 6 -8.2959307201977 -1.779E-09 7.350E-05 3.714E-07 0.000E+00
0.000E+00
ETOT 7 -8.2959307202243 -2.655E-11 1.515E-04 2.099E-09 0.000E+00
0.000E+00
ETOT 8 -8.2959307202246 -3.784E-13 3.734E-05 4.699E-11 0.000E+00
0.000E+00
At SCF step 8, etot is converged :
for the second time, diff in etot= 3.784E-13 < toldfe= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.63180325E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.63180325E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.63180325E-08 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.6309597890E+00 7.6309597890E+00 7.6309597890E+00
rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
ucvol= 4.4436259591E+02 Bohr^3
lengths= 7.6309597890E+00 7.6309597890E+00 7.6309597890E+00 Bohr
angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.81547989449477E+00 3.81547989449477E+00 0.00000000000000E+00
3.81547989449477E+00 0.00000000000000E+00 3.81547989449477E+00
0.00000000000000E+00 3.81547989449477E+00 3.81547989449477E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 0, total energy= -8.29593072022465E+00 Ha.
BROYDEN STEP NUMBER 1
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.2959307202342 -8.296E+00 1.888E-05 1.673E-10 0.000E+00
0.000E+00
ETOT 2 -8.2959307202340 1.510E-13 8.990E-06 1.191E-11 0.000E+00
0.000E+00
ETOT 3 -8.2959307202338 1.847E-13 5.883E-06 2.464E-13 0.000E+00
0.000E+00
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.847E-13 < toldfe= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.25244439E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.25244439E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.25244439E-08 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.6309560533E+00 7.6309560533E+00 7.6309560533E+00
rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
ucvol= 4.4436194331E+02 Bohr^3
lengths= 7.6309560533E+00 7.6309560533E+00 7.6309560533E+00 Bohr
angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
Cartesian coordinates (bohr)
-1.05900788878761E-16 -1.05900788878761E-16 -1.05900788878761E-16
3.81547802666104E+00 3.81547802666104E+00 -1.05900788878761E-16
3.81547802666104E+00 -1.05900788878761E-16 3.81547802666104E+00
-1.05900788878761E-16 3.81547802666104E+00 3.81547802666104E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 1, total energy= -8.29593072023385E+00 Ha.
BROYDEN STEP NUMBER 2
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.2959307202470 -8.296E+00 4.639E-06 1.766E-09 0.000E+00
0.000E+00
ETOT 2 -8.2959307202472 -2.434E-13 3.561E-06 1.252E-10 0.000E+00
0.000E+00
ETOT 3 -8.2959307202473 -1.297E-13 4.062E-06 2.525E-12 0.000E+00
0.000E+00
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.297E-13 < toldfe= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.20365551E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.20365548E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.20365545E-10 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.6309437202E+00 7.6309437202E+00 7.6309437202E+00
rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
ucvol= 4.4435978878E+02 Bohr^3
lengths= 7.6309437202E+00 7.6309437202E+00 7.6309437202E+00 Bohr
angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
Cartesian coordinates (bohr)
-5.61427439196660E-16 -5.61427439196660E-16 -5.61427439196660E-16
3.81547186009059E+00 3.81547186009059E+00 -5.61427439196660E-16
3.81547186009059E+00 -5.61427439196660E-16 3.81547186009059E+00
-5.61427439196660E-16 3.81547186009059E+00 3.81547186009059E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 2, total energy= -8.29593072024735E+00 Ha.
At Broyd/MD step 2, gradients are converged :
max grad (force/stress) = 2.2037E-07 < tolmxf= 1.0000E-06 ha/bohr (free
atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.0354E-08; max= 4.0617E-06
0.0417 0.0417 0.0417 1 5.97977E-17 kpt; spin; max resid(k); each
band:
3.14E-18 4.68E-18 4.68E-18 4.68E-18 9.54E-18 9.54E-18 9.54E-18 5.98E-17
5.98E-17 5.98E-17 3.18E-18 3.28E-18
0.1250 0.0417 0.0417 1 6.06454E-17 kpt; spin; max resid(k); each
band:
2.86E-18 7.40E-18 5.75E-18 5.75E-18 1.50E-17 1.50E-17 8.12E-18 2.51E-17
2.51E-17 6.06E-17 1.20E-17 1.33E-17
0.2083 0.0417 0.0417 1 6.26230E-17 kpt; spin; max resid(k); each
band:
2.41E-18 1.10E-17 6.33E-18 6.33E-18 1.88E-17 1.88E-17 1.74E-17 8.42E-18
8.42E-18 2.61E-17 2.61E-17 6.26E-17
0.2917 0.0417 0.0417 1 6.58812E-17 kpt; spin; max resid(k); each
band:
1.98E-18 9.77E-18 6.42E-18 6.42E-18 2.02E-17 2.02E-17 9.46E-18 9.46E-18
1.86E-17 1.86E-17 2.03E-17 6.59E-17
0.3750 0.0417 0.0417 1 7.58389E-17 kpt; spin; max resid(k); each
band:
1.76E-18 8.47E-18 6.12E-18 6.12E-18 7.94E-18 7.94E-18 1.92E-17 1.92E-17
1.94E-17 1.94E-17 9.25E-18 7.58E-17
0.4583 0.0417 0.0417 1 9.21832E-14 kpt; spin; max resid(k); each
band:
2.08E-18 2.20E-18 5.07E-18 5.07E-18 5.16E-18 5.16E-18 9.07E-18 9.07E-18
1.50E-17 1.50E-17 6.12E-17 9.22E-14
0.1250 0.1250 0.0417 1 2.54099E-17 kpt; spin; max resid(k); each
band:
2.62E-18 9.88E-18 9.88E-18 5.06E-18 1.27E-17 1.22E-17 1.22E-17 9.17E-18
2.54E-17 2.54E-17 1.46E-17 1.49E-17
0.2083 0.1250 0.0417 1 9.62740E-10 kpt; spin; max resid(k); each
band:
2.24E-18 1.13E-17 1.14E-17 5.93E-18 1.74E-17 1.41E-17 1.44E-17 9.41E-18
8.89E-18 1.57E-17 2.61E-17 9.63E-10
0.2917 0.1250 0.0417 1 2.31144E-17 kpt; spin; max resid(k); each
band:
1.89E-18 9.76E-18 1.20E-17 6.08E-18 8.38E-18 2.31E-17 9.43E-18 1.47E-17
1.84E-17 8.03E-18 2.25E-17 1.88E-17
0.3750 0.1250 0.0417 1 2.44326E-17 kpt; spin; max resid(k); each
band:
1.73E-18 7.24E-18 1.20E-17 5.15E-18 8.32E-18 2.44E-17 4.94E-18 9.91E-18
1.79E-17 2.13E-17 1.23E-17 1.31E-17
0.4583 0.1250 0.0417 1 2.28748E-17 kpt; spin; max resid(k); each
band:
2.38E-18 2.57E-18 1.13E-17 8.66E-18 8.67E-18 6.56E-18 1.80E-17 8.61E-18
2.10E-17 2.29E-17 1.35E-17 1.38E-17
0.2083 0.2083 0.0417 1 2.61879E-17 kpt; spin; max resid(k); each
band:
1.98E-18 1.60E-17 1.60E-17 4.98E-18 7.24E-18 9.46E-18 1.50E-17 1.50E-17
1.35E-17 1.35E-17 2.62E-17 2.62E-17
0.2917 0.2083 0.0417 1 2.62885E-17 kpt; spin; max resid(k); each
band:
1.77E-18 1.50E-17 1.71E-17 4.30E-18 3.69E-18 1.46E-17 5.00E-18 9.66E-18
5.39E-18 1.74E-17 1.56E-17 2.63E-17
0.3750 0.2083 0.0417 1 3.18905E-11 kpt; spin; max resid(k); each
band:
1.72E-18 4.12E-18 1.76E-17 8.55E-18 9.04E-18 2.31E-17 6.13E-18 8.60E-18
2.19E-17 5.83E-18 9.37E-12 3.19E-11
0.4583 0.2083 0.0417 1 5.17946E-17 kpt; spin; max resid(k); each
band:
2.54E-18 2.81E-18 1.77E-17 1.19E-17 7.21E-18 6.67E-18 1.87E-17 1.75E-17
2.28E-17 5.18E-17 2.10E-17 8.53E-18
0.2917 0.2917 0.0417 1 2.14600E-17 kpt; spin; max resid(k); each
band:
1.71E-18 1.62E-17 1.62E-17 3.96E-18 6.87E-18 8.94E-18 6.06E-18 6.06E-18
9.08E-18 9.08E-18 2.15E-17 2.15E-17
0.3750 0.2917 0.0417 1 3.20217E-17 kpt; spin; max resid(k); each
band:
2.52E-18 6.86E-18 1.68E-17 5.46E-18 5.67E-18 1.69E-17 6.32E-18 1.16E-17
1.69E-17 3.20E-17 9.13E-18 2.18E-17
0.4583 0.2917 0.0417 1 8.58155E-08 kpt; spin; max resid(k); each
band:
2.73E-18 7.06E-18 1.69E-17 1.02E-17 5.29E-18 6.54E-18 1.01E-17 1.81E-17
1.19E-17 8.66E-18 1.29E-17 8.58E-08
0.3750 0.3750 0.0417 1 1.35487E-17 kpt; spin; max resid(k); each
band:
7.14E-18 8.23E-18 8.23E-18 1.03E-17 5.43E-18 9.67E-18 1.19E-17 1.19E-17
1.35E-17 1.35E-17 5.20E-18 9.25E-18
0.4583 0.3750 0.0417 1 2.11783E-17 kpt; spin; max resid(k); each
band:
7.65E-18 8.02E-18 9.16E-18 9.86E-18 5.24E-18 5.05E-18 1.85E-17 5.01E-18
1.03E-17 5.09E-18 1.02E-17 2.12E-17
0.4583 0.4583 0.0417 1 1.99741E-17 kpt; spin; max resid(k); each
band:
8.26E-18 8.75E-18 8.75E-18 9.34E-18 5.15E-18 5.05E-18 5.05E-18 5.05E-18
1.87E-17 2.00E-17 2.00E-17 9.59E-18
0.1250 0.1250 0.1250 1 1.64225E-17 kpt; spin; max resid(k); each
band:
2.42E-18 8.43E-18 8.43E-18 8.43E-18 1.64E-17 1.64E-17 1.64E-17 9.65E-18
9.65E-18 9.65E-18 3.42E-18 3.42E-18
0.2083 0.1250 0.1250 1 6.37117E-17 kpt; spin; max resid(k); each
band:
2.10E-18 1.24E-17 1.07E-17 1.07E-17 8.71E-18 8.71E-18 2.75E-17 2.75E-17
1.40E-17 1.26E-17 6.35E-17 6.37E-17
0.2917 0.1250 0.1250 1 2.56154E-17 kpt; spin; max resid(k); each
band:
1.82E-18 1.12E-17 1.16E-17 1.16E-17 7.73E-18 7.73E-18 2.56E-17 2.56E-17
1.57E-17 1.42E-17 1.88E-17 1.88E-17
0.3750 0.1250 0.1250 1 1.03211E-12 kpt; spin; max resid(k); each
band:
3.15E-18 3.79E-18 1.15E-17 1.15E-17 1.20E-17 1.20E-17 1.73E-17 1.73E-17
6.23E-18 2.15E-17 2.15E-17 1.03E-12
0.4583 0.1250 0.1250 1 2.27543E-17 kpt; spin; max resid(k); each
band:
3.24E-18 3.47E-18 8.93E-18 8.93E-18 1.53E-17 1.53E-17 9.93E-18 9.93E-18
2.28E-17 2.28E-17 5.89E-18 6.08E-18
0.2083 0.2083 0.1250 1 7.46659E-16 kpt; spin; max resid(k); each
band:
1.89E-18 1.52E-17 1.52E-17 8.82E-18 3.54E-18 2.04E-17 6.64E-18 6.64E-18
2.55E-17 2.55E-17 8.49E-17 7.47E-16
0.2917 0.2083 0.1250 1 7.35288E-17 kpt; spin; max resid(k); each
band:
3.41E-18 1.13E-17 1.67E-17 8.57E-18 5.65E-18 1.07E-17 2.11E-17 1.49E-17
2.35E-17 7.35E-17 1.90E-17 1.43E-17
0.3750 0.2083 0.1250 1 5.53654E-17 kpt; spin; max resid(k); each
band:
3.49E-18 4.35E-18 1.73E-17 8.79E-18 1.51E-17 1.24E-17 1.78E-17 4.11E-18
9.92E-18 2.18E-17 1.46E-17 5.54E-17
0.4583 0.2083 0.1250 1 2.31745E-17 kpt; spin; max resid(k); each
band:
3.66E-18 3.94E-18 1.24E-17 9.35E-18 1.62E-17 1.36E-17 1.70E-17 1.46E-17
1.01E-17 1.45E-17 2.32E-17 2.13E-17
0.2917 0.2917 0.1250 1 2.06523E-17 kpt; spin; max resid(k); each
band:
3.55E-18 1.11E-17 1.44E-17 7.24E-18 7.38E-18 1.68E-17 1.44E-17 2.07E-17
1.37E-17 1.57E-17 1.34E-17 1.93E-17
0.3750 0.2917 0.1250 1 4.14176E-17 kpt; spin; max resid(k); each
band:
3.72E-18 5.84E-18 1.66E-17 4.19E-18 1.10E-17 1.23E-17 1.46E-17 2.17E-17
1.36E-17 1.05E-17 2.24E-17 4.14E-17
0.4583 0.2917 0.1250 1 1.18000E-06 kpt; spin; max resid(k); each
band:
3.98E-18 6.07E-18 1.67E-17 1.18E-17 1.07E-17 1.30E-17 1.49E-17 3.87E-18
1.47E-17 1.67E-17 2.06E-17 1.18E-06
0.3750 0.3750 0.1250 1 1.18675E-07 kpt; spin; max resid(k); each
band:
4.03E-18 8.39E-18 1.48E-17 1.02E-17 1.00E-17 1.17E-17 8.55E-18 3.94E-18
2.15E-17 2.46E-17 2.39E-17 1.19E-07
0.4583 0.3750 0.1250 1 2.31128E-17 kpt; spin; max resid(k); each
band:
7.52E-18 7.89E-18 9.05E-18 9.79E-18 9.62E-18 9.12E-18 8.71E-18 8.70E-18
2.25E-17 1.39E-17 1.35E-17 2.31E-17
0.4583 0.4583 0.1250 1 2.31753E-17 kpt; spin; max resid(k); each
band:
8.17E-18 8.68E-18 8.68E-18 9.30E-18 9.45E-18 9.16E-18 9.16E-18 9.01E-18
2.24E-17 2.32E-17 2.32E-17 2.28E-17
0.2083 0.2083 0.2083 1 1.37139E-17 kpt; spin; max resid(k); each
band:
3.65E-18 1.34E-17 1.34E-17 1.34E-17 5.25E-18 5.25E-18 5.25E-18 1.22E-17
1.22E-17 1.22E-17 1.37E-17 4.26E-18
0.2917 0.2083 0.2083 1 2.42226E-17 kpt; spin; max resid(k); each
band:
3.77E-18 1.22E-17 1.41E-17 1.52E-17 9.39E-18 6.94E-18 5.46E-18 1.37E-17
2.42E-17 1.32E-17 1.43E-17 2.25E-17
0.3750 0.2083 0.2083 1 2.36836E-17 kpt; spin; max resid(k); each
band:
3.92E-18 4.93E-18 1.67E-17 1.67E-17 1.35E-17 1.35E-17 1.19E-17 1.28E-17
2.37E-17 2.37E-17 1.89E-17 1.89E-17
0.4583 0.2083 0.2083 1 2.20793E-17 kpt; spin; max resid(k); each
band:
4.16E-18 4.49E-18 9.63E-18 9.63E-18 2.14E-17 2.14E-17 1.21E-17 3.47E-18
1.02E-17 1.02E-17 2.21E-17 2.21E-17
0.2917 0.2917 0.2083 1 6.50409E-17 kpt; spin; max resid(k); each
band:
3.99E-18 1.34E-17 1.36E-17 1.38E-17 6.52E-18 8.19E-18 7.70E-18 3.53E-18
1.24E-17 1.65E-17 6.50E-17 1.31E-17
0.3750 0.2917 0.2083 1 7.35245E-17 kpt; spin; max resid(k); each
band:
4.23E-18 9.57E-18 1.61E-17 7.62E-18 1.20E-17 1.29E-17 4.37E-18 3.45E-18
1.34E-17 1.67E-17 1.96E-17 7.35E-17
0.4583 0.2917 0.2083 1 2.39260E-17 kpt; spin; max resid(k); each
band:
4.53E-18 4.92E-18 1.62E-17 9.04E-18 2.05E-17 1.42E-17 3.32E-18 3.38E-18
2.39E-17 1.06E-17 2.13E-17 1.82E-17
0.3750 0.3750 0.2083 1 7.48431E-17 kpt; spin; max resid(k); each
band:
4.54E-18 1.31E-17 8.57E-18 4.46E-18 1.55E-17 8.10E-18 1.12E-17 3.39E-18
1.24E-17 2.06E-17 1.50E-17 7.48E-17
0.4583 0.3750 0.2083 1 4.06172E-06 kpt; spin; max resid(k); each
band:
7.01E-18 7.55E-18 9.36E-18 9.64E-18 1.52E-17 9.53E-18 8.41E-18 7.92E-18
1.33E-17 1.97E-17 2.25E-17 4.06E-06
0.4583 0.4583 0.2083 1 2.39233E-17 kpt; spin; max resid(k); each
band:
8.01E-18 8.54E-18 8.54E-18 9.22E-18 9.83E-18 9.35E-18 9.35E-18 9.08E-18
1.21E-17 1.29E-17 1.29E-17 2.39E-17
0.2917 0.2917 0.2917 1 1.45766E-17 kpt; spin; max resid(k); each
band:
4.29E-18 1.28E-17 1.28E-17 1.28E-17 6.12E-18 6.12E-18 6.12E-18 3.47E-18
1.46E-17 1.46E-17 1.46E-17 5.90E-18
0.3750 0.2917 0.2917 1 6.24256E-17 kpt; spin; max resid(k); each
band:
4.59E-18 1.13E-17 1.40E-17 1.35E-17 7.93E-18 9.24E-18 5.69E-18 3.44E-18
1.58E-17 1.68E-17 5.88E-17 6.24E-17
0.4583 0.2917 0.2917 1 1.88815E-17 kpt; spin; max resid(k); each
band:
4.94E-18 5.37E-18 9.29E-18 9.29E-18 1.89E-17 1.89E-17 3.38E-18 3.42E-18
1.76E-17 1.76E-17 1.89E-17 1.89E-17
0.3750 0.3750 0.2917 1 3.38024E-15 kpt; spin; max resid(k); each
band:
4.95E-18 1.23E-17 1.16E-17 7.54E-18 1.10E-17 6.84E-18 8.06E-18 3.45E-18
1.45E-17 4.81E-16 3.38E-15 1.46E-17
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.01906500000000 2.01906500000000 0.00000000000000
3 2.01906500000000 0.00000000000000 2.01906500000000
4 0.00000000000000 2.01906500000000 2.01906500000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 7.630943720181 7.630943720181 7.630943720181 bohr
= 4.038121496753 4.038121496753 4.038121496753 angstroms
prteigrs : about to open file Al_out_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.35798 Average Vxc (hartree)=
-0.34345
Eigenvalues (hartree) for nkpt= 56 k points:
kpt# 1, nband= 12, wtk= 0.00463, kpt= 0.0417 0.0417 0.0417 (reduced
coord)
-0.05182 0.23877 0.23877 0.23877 0.31059 0.31059 0.31059
0.51710
0.51710 0.51710 0.56362 0.56362
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.01389, kpt= 0.1250 0.0417 0.0417 (reduced
coord)
-0.04720 0.19562 0.24307 0.24307 0.31498 0.31498 0.36168
0.47370
0.47370 0.52138 0.54111 0.54111
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.04010
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.01389, kpt= 0.2083 0.0417 0.0417 (reduced
coord)
-0.03796 0.15221 0.25167 0.25167 0.32370 0.32370 0.42096
0.43184
0.43184 0.50563 0.50563 0.52994
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.01389, kpt= 0.2917 0.0417 0.0417 (reduced
coord)
-0.02412 0.11223 0.26455 0.26455 0.33647 0.33647 0.39389
0.39389
0.47023 0.47023 0.48466 0.54277
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.01389, kpt= 0.3750 0.0417 0.0417 (reduced
coord)
-0.00573 0.07626 0.28167 0.28167 0.35032 0.35032 0.36272
0.36272
0.43791 0.43791 0.55139 0.56055
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 1.99937 1.99937 0.01359
0.01359
0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.01389, kpt= 0.4583 0.0417 0.0417 (reduced
coord)
0.01718 0.04454 0.30291 0.30291 0.32870 0.32870 0.37260
0.37260
0.41200 0.41200 0.58051 0.60577
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.01389, kpt= 0.1250 0.1250 0.0417 (reduced
coord)
-0.04258 0.20002 0.20002 0.24737 0.31931 0.36592 0.36592
0.43317
0.47800 0.47800 0.54518 0.54518
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 0.00047 0.00047
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.02778, kpt= 0.2083 0.1250 0.0417 (reduced
coord)
-0.03334 0.15666 0.20880 0.25595 0.32771 0.37426 0.39225
0.42497
0.43624 0.48663 0.50991 0.55072
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 9, nband= 12, wtk= 0.02778, kpt= 0.2917 0.1250 0.0417 (reduced
coord)
-0.01952 0.11671 0.22195 0.26881 0.33736 0.35763 0.38513
0.39961
0.47489 0.48734 0.50053 0.51703
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 1.18434 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 12, wtk= 0.02778, kpt= 0.3750 0.1250 0.0417 (reduced
coord)
-0.00114 0.08078 0.23941 0.28576 0.31690 0.36129 0.36291
0.40255
0.44423 0.48486 0.51566 0.55566
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 0.05963 0.01117
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 11, nband= 12, wtk= 0.02778, kpt= 0.4583 0.1250 0.0417 (reduced
coord)
0.02175 0.04909 0.26109 0.28659 0.30809 0.33335 0.38145
0.40294
0.43528 0.45646 0.53704 0.56239
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 12, nband= 12, wtk= 0.01389, kpt= 0.2083 0.2083 0.0417 (reduced
coord)
-0.02412 0.16555 0.16555 0.26451 0.33298 0.35444 0.43170
0.43170
0.44607 0.44607 0.51857 0.51857
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 2.00000 1.95312 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 13, nband= 12, wtk= 0.02778, kpt= 0.2917 0.2083 0.0417 (reduced
coord)
-0.01032 0.12568 0.17886 0.27718 0.30922 0.35324 0.40561
0.44467
0.45665 0.48523 0.49592 0.53251
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 2.00000 2.00000 1.98650 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 14, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2083 0.0417 (reduced
coord)
0.00803 0.08981 0.19654 0.27459 0.29535 0.36975 0.37180
0.44176
0.47182 0.47396 0.54101 0.54243
occupation numbers for kpt# 14
2.00000 2.00000 2.00000 2.00000 2.00000 0.00001 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 15, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2083 0.0417 (reduced
coord)
0.03088 0.05817 0.21853 0.24472 0.31636 0.34197 0.39107
0.41611
0.48882 0.49528 0.51297 0.52073
occupation numbers for kpt# 15
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 16, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.0417 (reduced
coord)
0.00345 0.13911 0.13911 0.27047 0.29109 0.36556 0.41874
0.41874
0.48860 0.48860 0.51693 0.51693
occupation numbers for kpt# 16
2.00000 2.00000 2.00000 2.00000 2.00000 0.00069 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 17, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.0417 (reduced
coord)
0.02175 0.10333 0.15695 0.23628 0.30782 0.38285 0.38472
0.43589
0.45895 0.50917 0.51241 0.53031
occupation numbers for kpt# 17
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 18, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.0417 (reduced
coord)
0.04455 0.07177 0.17916 0.20565 0.32919 0.35484 0.40444
0.42999
0.45722 0.48274 0.53070 0.55022
occupation numbers for kpt# 18
2.00000 2.00000 2.00000 2.00000 2.00000 1.92939 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 19, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.0417 (reduced
coord)
0.04000 0.12130 0.12130 0.20132 0.32491 0.40030 0.40185
0.40185
0.47682 0.47682 0.47854 0.55214
occupation numbers for kpt# 19
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 20, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.0417 (reduced
coord)
0.06272 0.08985 0.14368 0.17039 0.34631 0.37197 0.42192
0.42321
0.44753 0.44878 0.49823 0.52339
occupation numbers for kpt# 20
2.00000 2.00000 2.00000 2.00000 1.99999 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 21, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.0417 (reduced
coord)
0.08535 0.11236 0.11236 0.13924 0.36771 0.39335 0.39335
0.41897
0.44349 0.46901 0.46901 0.49436
occupation numbers for kpt# 21
2.00000 2.00000 2.00000 2.00000 0.00007 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 22, nband= 12, wtk= 0.00463, kpt= 0.1250 0.1250 0.1250 (reduced
coord)
-0.03796 0.20441 0.20441 0.20441 0.36998 0.36998 0.36998
0.43766
0.43766 0.43766 0.57537 0.57537
occupation numbers for kpt# 22
2.00000 2.00000 2.00000 2.00000 0.00001 0.00001 0.00001
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 23, nband= 12, wtk= 0.01389, kpt= 0.2083 0.1250 0.1250 (reduced
coord)
-0.02873 0.16111 0.21318 0.21318 0.37645 0.37645 0.39848
0.39848
0.42739 0.44794 0.55481 0.55481
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= 0.01389, kpt= 0.2917 0.1250 0.1250 (reduced
coord)
-0.01492 0.12120 0.22630 0.22630 0.35559 0.35559 0.39402
0.39402
0.45708 0.49463 0.52131 0.52131
occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 1.85140 1.85140 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 25, nband= 12, wtk= 0.01389, kpt= 0.3750 0.1250 0.1250 (reduced
coord)
0.00345 0.08530 0.24369 0.24369 0.32221 0.32221 0.40987
0.40987
0.47478 0.48947 0.48947 0.55099
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 26, nband= 12, wtk= 0.01389, kpt= 0.4583 0.1250 0.1250 (reduced
coord)
0.02632 0.05363 0.26493 0.26493 0.29270 0.29270 0.42848
0.42848
0.46291 0.46291 0.49615 0.52156
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 27, nband= 12, wtk= 0.01389, kpt= 0.2083 0.2083 0.1250 (reduced
coord)
-0.01952 0.16999 0.16999 0.22192 0.35206 0.39018 0.40253
0.40253
0.43993 0.43993 0.56301 0.56301
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 1.99609 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 28, nband= 12, wtk= 0.02778, kpt= 0.2917 0.2083 0.1250 (reduced
coord)
-0.00573 0.13016 0.18328 0.23497 0.31469 0.36514 0.40220
0.41625
0.45155 0.50235 0.52997 0.54366
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 0.00107 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 29, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2083 0.1250 (reduced
coord)
0.01261 0.09432 0.20093 0.25190 0.28085 0.33103 0.41907
0.43358
0.46615 0.49990 0.51012 0.54525
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 30, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2083 0.1250 (reduced
coord)
0.03544 0.06271 0.22285 0.24853 0.27555 0.30096 0.43991
0.45499
0.46285 0.48052 0.49506 0.51751
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 31, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.1250 (reduced
coord)
0.00803 0.14357 0.14357 0.24755 0.27675 0.37827 0.37827
0.41505
0.50617 0.51296 0.51296 0.54402
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 32, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.1250 (reduced
coord)
0.02632 0.10783 0.16140 0.24010 0.26687 0.34406 0.39556
0.43217
0.47243 0.50535 0.53612 0.55522
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 33, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.1250 (reduced
coord)
0.04910 0.07630 0.18357 0.20999 0.28801 0.31392 0.41704
0.44268
0.45337 0.47830 0.55463 0.57760
occupation numbers for kpt# 33
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 34, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.1250 (reduced
coord)
0.04455 0.12579 0.12579 0.20567 0.28368 0.36136 0.36136
0.43854
0.44938 0.52446 0.52446 0.59995
occupation numbers for kpt# 34
2.00000 2.00000 2.00000 2.00000 2.00000 0.05562 0.05562
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 35, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.1250 (reduced
coord)
0.06725 0.09436 0.14814 0.17482 0.30529 0.33123 0.38291
0.40865
0.47065 0.49580 0.54573 0.57058
occupation numbers for kpt# 35
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 36, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.1250 (reduced
coord)
0.08986 0.11686 0.11686 0.14371 0.32693 0.35283 0.35283
0.37866
0.49189 0.51701 0.51701 0.54201
occupation numbers for kpt# 36
2.00000 2.00000 2.00000 2.00000 2.00000 1.99122 1.99122
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 37, nband= 12, wtk= 0.00463, kpt= 0.2083 0.2083 0.2083 (reduced
coord)
-0.01032 0.17885 0.17885 0.17885 0.36174 0.36174 0.36174
0.44799
0.44799 0.44799 0.54036 0.59890
occupation numbers for kpt# 37
2.00000 2.00000 2.00000 2.00000 0.03766 0.03766 0.03766
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 38, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2083 0.2083 (reduced
coord)
0.00345 0.13911 0.19210 0.19210 0.32356 0.32356 0.37492
0.46055
0.46055 0.50291 0.51104 0.58297
occupation numbers for kpt# 38
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 39, nband= 12, wtk= 0.01389, kpt= 0.3750 0.2083 0.2083 (reduced
coord)
0.02175 0.10333 0.20967 0.20967 0.28916 0.28916 0.39224
0.46918
0.47707 0.47707 0.55382 0.55382
occupation numbers for kpt# 39
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 40, nband= 12, wtk= 0.01389, kpt= 0.4583 0.2083 0.2083 (reduced
coord)
0.04455 0.07177 0.23109 0.23109 0.25927 0.25927 0.41375
0.43942
0.49605 0.49605 0.52769 0.52769
occupation numbers for kpt# 40
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 41, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.2083 (reduced
coord)
0.01718 0.15249 0.15249 0.20527 0.28507 0.33664 0.33664
0.46525
0.47342 0.52339 0.52339 0.59526
occupation numbers for kpt# 41
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 42, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.2083 (reduced
coord)
0.03544 0.11682 0.17027 0.22236 0.25082 0.30217 0.35399
0.43133
0.49029 0.53835 0.56762 0.58909
occupation numbers for kpt# 42
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.97045
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 43, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.2083 (reduced
coord)
0.05818 0.08534 0.19236 0.21829 0.24614 0.27182 0.37560
0.40140
0.51094 0.53408 0.56434 0.58650
occupation numbers for kpt# 43
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 44, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.2083 (reduced
coord)
0.05365 0.13474 0.13474 0.21399 0.24174 0.31956 0.31956
0.39724
0.50729 0.57953 0.57953 0.60891
occupation numbers for kpt# 44
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 45, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.2083 (reduced
coord)
0.07631 0.10337 0.15705 0.18363 0.26310 0.28920 0.34124
0.36716
0.52816 0.55263 0.60127 0.62576
occupation numbers for kpt# 45
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00013
0.00000 0.00000 0.00000 0.00000
kpt# 46, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.2083 (reduced
coord)
0.09888 0.12583 0.12583 0.15263 0.28486 0.31095 0.31095
0.33697
0.54907 0.57361 0.57361 0.59806
occupation numbers for kpt# 46
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000
0.00000 0.00000 0.00000 0.00000
kpt# 47, nband= 12, wtk= 0.00463, kpt= 0.2917 0.2917 0.2917 (reduced
coord)
0.03089 0.16583 0.16583 0.16583 0.29810 0.29810 0.29810
0.42738
0.53625 0.53625 0.53625 0.63427
occupation numbers for kpt# 47
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 48, nband= 12, wtk= 0.01389, kpt= 0.3750 0.2917 0.2917 (reduced
coord)
0.04910 0.13027 0.18352 0.18352 0.26343 0.26343 0.31551
0.39326
0.55269 0.55269 0.60256 0.62346
occupation numbers for kpt# 48
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 49, nband= 12, wtk= 0.01389, kpt= 0.4583 0.2917 0.2917 (reduced
coord)
0.07179 0.09887 0.20516 0.20516 0.23326 0.23326 0.33722
0.36316
0.57180 0.57180 0.59985 0.59985
occupation numbers for kpt# 49
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00853
0.00000 0.00000 0.00000 0.00000
kpt# 50, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.2917 (reduced
coord)
0.06726 0.14814 0.14814 0.20077 0.22892 0.28085 0.28085
0.35897
0.56949 0.61782 0.61782 0.64010
occupation numbers for kpt# 50
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.52168
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Total charge density [el/Bohr^3]
, Maximum= 3.2125E-02 at reduced coord. 0.8542 0.8542 0.8750
,Next maximum= 3.2125E-02 at reduced coord. 0.1458 0.8542 0.8750
, Minimum= 2.3419E-05 at reduced coord. 0.0000 0.0000 0.0000
,Next minimum= 2.3419E-05 at reduced coord. 0.5000 0.5000 0.0000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.48855536416097E+00
Hartree energy = 1.73604278315339E-02
XC energy = -3.21952466170040E+00
Ewald energy = -1.08148507393380E+01
PspCore energy = -7.58891142679906E-01
Loc. psp. energy= 1.39151930645684E+00
NL psp energy= 1.60000875863740E+00
>>>>> Internal E= -8.29582268663160E+00
-kT*entropy = -1.08033615745607E-04
>>>>>>>>> Etotal= -8.29593072024735E+00
Other information on the energy :
Total energy(eV)= -2.25743755304617E+02 ; Band energy (Ha)=
2.3223143779E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.20365551E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.20365548E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.20365545E-10 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 6.4834E-06
GPa]
- sigma(1 1)= -6.48337726E-06 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -6.48337716E-06 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -6.48337709E-06 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2
==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
driver : getcell/=0, take acell and rprim from output of dataset with index
1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 7.6309437 0.0000000 0.0000000 G(1)= 0.1310454 0.0000000
0.0000000
R(2)= 0.0000000 7.6309437 0.0000000 G(2)= 0.0000000 0.1310454
0.0000000
R(3)= 0.0000000 0.0000000 7.6309437 G(3)= 0.0000000 0.0000000
0.1310454
Unit cell volume ucvol= 4.4435979E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 30.500 => boxcut(ratio)= 2.10847
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 13al.3.hgh
- pspatm: opening atomic psp file 13al.3.hgh
Goedecker pseudopotential for Al
13.00000 3.00000 70301 znucl, zion, pspdat
10 11 1 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc(1:1)= -7.5547613
for angular momentum l = 0 r(l) = 0.4874353
h11, h12, h13 = 6.9599383 -1.8888358 0.0000000
h22, h23 = 2.4384766 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.5621895
h11, h12, h13 = 1.8652986 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0132375 -0.0126507 0.0000000
k22, k23 = 0.0149685 0.0000000
k33 = 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm: epsatm= -7.02543141
--- l ekb(1:nproj) -->
0 0.719784 3.138644
1 0.000000 0.742672
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file Al_out_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 3620, make ikpt,npw=
1 3620
-P-0000 - newkpt: read input wf with ikpt,npw= 2 3592, make ikpt,npw=
2 3592
-P-0000 - newkpt: read input wf with ikpt,npw= 3 3594, make ikpt,npw=
3 3594
-P-0000 - newkpt: read input wf with ikpt,npw= 4 3581, make ikpt,npw=
4 3581
setup2: Arith. and geom. avg. npw (full set) are 3574.125 3574.110
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.2959333042884 -8.296E+00 3.441E-06 7.167E-06 0.000E+00
0.000E+00
ETOT 2 -8.2959333043111 -2.269E-11 2.277E-06 3.983E-07 0.000E+00
0.000E+00
ETOT 3 -8.2959333043137 -2.613E-12 1.529E-06 4.686E-09 0.000E+00
0.000E+00
At SCF step 3, etot is converged :
for the second time, diff in etot= 2.613E-12 < toldfe= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.15845197E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.15845197E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.15845197E-07 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 5.4356E-09; max= 1.5288E-06
0.0417 0.0417 0.0417 1 1.43772E-14 kpt; spin; max resid(k); each
band:
4.48E-16 1.76E-15 1.76E-15 1.76E-15 1.54E-15 1.54E-15 1.54E-15 4.98E-15
4.98E-15 4.98E-15 1.44E-14 1.44E-14
0.1250 0.0417 0.0417 1 4.61705E-15 kpt; spin; max resid(k); each
band:
4.15E-15 1.77E-15 1.71E-15 1.71E-15 2.17E-15 2.17E-15 2.08E-15 2.73E-15
2.73E-15 4.62E-15 3.43E-15 3.43E-15
0.2083 0.0417 0.0417 1 4.91315E-15 kpt; spin; max resid(k); each
band:
4.19E-15 1.57E-15 1.76E-15 1.76E-15 2.63E-15 2.63E-15 2.48E-15 2.52E-15
2.52E-15 4.10E-15 4.10E-15 4.91E-15
0.2917 0.0417 0.0417 1 5.63667E-15 kpt; spin; max resid(k); each
band:
3.99E-16 1.33E-15 1.77E-15 1.77E-15 2.87E-15 2.87E-15 2.42E-15 2.42E-15
4.23E-15 4.23E-15 2.96E-15 5.64E-15
0.3750 0.0417 0.0417 1 6.77486E-15 kpt; spin; max resid(k); each
band:
5.32E-16 1.11E-15 1.77E-15 1.77E-15 2.44E-15 2.44E-15 2.83E-15 2.83E-15
4.00E-15 4.00E-15 3.64E-15 6.77E-15
0.4583 0.0417 0.0417 1 9.74350E-15 kpt; spin; max resid(k); each
band:
7.65E-16 9.90E-16 1.75E-15 1.75E-15 1.87E-15 1.87E-15 2.68E-15 2.68E-15
3.07E-15 3.07E-15 5.94E-15 9.74E-15
0.1250 0.1250 0.0417 1 3.97010E-15 kpt; spin; max resid(k); each
band:
3.97E-15 1.92E-15 1.92E-15 1.70E-15 1.89E-15 2.61E-15 2.61E-15 2.84E-15
2.80E-15 2.80E-15 3.45E-15 3.45E-15
0.2083 0.1250 0.0417 1 3.05902E-11 kpt; spin; max resid(k); each
band:
4.20E-15 1.61E-15 1.97E-15 1.77E-15 2.54E-15 2.88E-15 2.98E-15 2.53E-15
2.54E-15 2.96E-15 4.10E-15 3.06E-11
0.2917 0.1250 0.0417 1 4.23750E-15 kpt; spin; max resid(k); each
band:
4.21E-16 1.39E-15 2.02E-15 1.77E-15 2.40E-15 3.05E-15 2.64E-15 2.72E-15
4.24E-15 3.07E-15 3.45E-15 4.15E-15
0.3750 0.1250 0.0417 1 7.35783E-15 kpt; spin; max resid(k); each
band:
5.75E-16 1.18E-15 2.09E-15 1.74E-15 2.22E-15 3.20E-15 2.02E-15 2.83E-15
3.81E-15 4.15E-15 3.19E-15 7.36E-15
0.4583 0.1250 0.0417 1 4.07011E-15 kpt; spin; max resid(k); each
band:
8.18E-16 1.03E-15 2.15E-15 2.11E-15 2.03E-15 2.01E-15 3.43E-15 2.85E-15
3.53E-15 4.07E-15 3.37E-15 3.58E-15
0.2083 0.2083 0.0417 1 4.17404E-15 kpt; spin; max resid(k); each
band:
3.92E-16 1.87E-15 1.87E-15 1.73E-15 2.11E-15 2.39E-15 2.82E-15 2.82E-15
2.90E-15 2.90E-15 4.17E-15 4.17E-15
0.2917 0.2083 0.0417 1 4.11209E-15 kpt; spin; max resid(k); each
band:
4.87E-16 1.67E-15 1.94E-15 1.70E-15 2.29E-15 1.98E-15 2.17E-15 3.00E-15
2.43E-15 4.10E-15 3.34E-15 4.11E-15
0.3750 0.2083 0.0417 1 2.39046E-12 kpt; spin; max resid(k); each
band:
6.54E-16 1.49E-15 2.00E-15 2.17E-15 2.02E-15 3.28E-15 2.10E-15 3.08E-15
3.85E-15 2.57E-15 5.32E-13 2.39E-12
0.4583 0.2083 0.0417 1 4.31344E-15 kpt; spin; max resid(k); each
band:
8.96E-16 1.11E-15 2.08E-15 2.20E-15 1.98E-15 2.03E-15 3.61E-15 3.78E-15
4.23E-15 2.79E-15 4.31E-15 3.06E-15
0.2917 0.2917 0.0417 1 4.21445E-15 kpt; spin; max resid(k); each
band:
6.09E-16 1.77E-15 1.77E-15 2.20E-15 1.90E-15 2.28E-15 2.29E-15 2.29E-15
3.35E-15 3.35E-15 4.21E-15 4.21E-15
0.3750 0.2917 0.0417 1 5.13104E-15 kpt; spin; max resid(k); each
band:
8.19E-16 1.61E-15 1.89E-15 2.20E-15 1.85E-15 2.51E-15 2.18E-15 2.24E-15
4.14E-15 5.13E-15 2.99E-15 4.57E-15
0.4583 0.2917 0.0417 1 1.02499E-08 kpt; spin; max resid(k); each
band:
1.00E-15 1.44E-15 1.96E-15 2.08E-15 1.87E-15 2.06E-15 2.74E-15 4.03E-15
2.46E-15 2.67E-15 4.08E-15 1.02E-08
0.3750 0.3750 0.0417 1 3.89886E-15 kpt; spin; max resid(k); each
band:
1.26E-15 1.73E-15 1.73E-15 2.06E-15 1.83E-15 2.68E-15 2.10E-15 2.10E-15
3.58E-15 3.58E-15 2.66E-15 3.90E-15
0.4583 0.3750 0.0417 1 3.76422E-15 kpt; spin; max resid(k); each
band:
1.39E-15 1.55E-15 1.83E-15 1.94E-15 1.90E-15 2.00E-15 2.91E-15 2.26E-15
3.18E-15 2.43E-15 3.63E-15 3.76E-15
0.4583 0.4583 0.0417 1 3.53991E-15 kpt; spin; max resid(k); each
band:
1.52E-15 1.67E-15 1.67E-15 1.82E-15 1.97E-15 2.07E-15 2.07E-15 2.21E-15
3.16E-15 3.34E-15 3.34E-15 3.54E-15
0.1250 0.1250 0.1250 1 1.50404E-14 kpt; spin; max resid(k); each
band:
3.90E-15 1.85E-15 1.85E-15 1.85E-15 2.33E-15 2.33E-15 2.33E-15 2.84E-15
2.84E-15 2.84E-15 1.50E-14 1.50E-14
0.2083 0.1250 0.1250 1 3.68413E-15 kpt; spin; max resid(k); each
band:
3.77E-16 1.68E-15 1.98E-15 1.98E-15 2.48E-15 2.48E-15 3.10E-15 3.10E-15
2.51E-15 2.96E-15 3.68E-15 3.68E-15
0.2917 0.1250 0.1250 1 4.17512E-15 kpt; spin; max resid(k); each
band:
4.53E-16 1.45E-15 2.05E-15 2.05E-15 2.36E-15 2.36E-15 3.32E-15 3.32E-15
2.69E-15 3.44E-15 4.18E-15 4.18E-15
0.3750 0.1250 0.1250 1 9.30510E-15 kpt; spin; max resid(k); each
band:
7.23E-16 1.33E-15 2.09E-15 2.09E-15 2.42E-15 2.42E-15 3.41E-15 3.41E-15
2.79E-15 4.21E-15 4.21E-15 9.31E-15
0.4583 0.1250 0.1250 1 3.97484E-15 kpt; spin; max resid(k); each
band:
9.00E-16 1.10E-15 2.01E-15 2.01E-15 2.43E-15 2.43E-15 2.98E-15 2.98E-15
3.97E-15 3.97E-15 2.89E-15 3.03E-15
0.2083 0.2083 0.1250 1 3.85926E-15 kpt; spin; max resid(k); each
band:
4.19E-16 1.85E-15 1.85E-15 1.89E-15 2.40E-15 2.51E-15 2.54E-15 2.54E-15
3.36E-15 3.36E-15 3.75E-15 3.86E-15
0.2917 0.2083 0.1250 1 4.20888E-15 kpt; spin; max resid(k); each
band:
6.58E-16 1.51E-15 1.94E-15 1.89E-15 2.46E-15 2.56E-15 2.66E-15 2.61E-15
3.53E-15 3.95E-15 4.21E-15 3.34E-15
0.3750 0.2083 0.1250 1 4.30874E-15 kpt; spin; max resid(k); each
band:
8.07E-16 1.39E-15 2.01E-15 1.98E-15 2.48E-15 2.48E-15 3.57E-15 2.55E-15
3.20E-15 4.22E-15 3.02E-15 4.31E-15
0.4583 0.2083 0.1250 1 4.36116E-15 kpt; spin; max resid(k); each
band:
9.81E-16 1.17E-15 2.10E-15 2.03E-15 2.38E-15 2.41E-15 3.65E-15 2.61E-15
3.27E-15 2.77E-15 4.22E-15 4.36E-15
0.2917 0.2917 0.1250 1 6.36383E-15 kpt; spin; max resid(k); each
band:
7.72E-16 1.89E-15 2.11E-15 1.81E-15 2.37E-15 2.62E-15 2.51E-15 2.79E-15
2.97E-15 6.36E-15 4.26E-15 4.27E-15
0.3750 0.2917 0.1250 1 1.02136E-14 kpt; spin; max resid(k); each
band:
9.11E-16 1.62E-15 1.89E-15 2.12E-15 2.05E-15 2.55E-15 2.38E-15 2.95E-15
2.69E-15 3.54E-15 4.48E-15 1.02E-14
0.4583 0.2917 0.1250 1 1.12951E-06 kpt; spin; max resid(k); each
band:
1.07E-15 1.42E-15 1.97E-15 2.13E-15 2.12E-15 2.41E-15 2.50E-15 2.54E-15
3.29E-15 3.94E-15 4.62E-15 1.13E-06
0.3750 0.3750 0.1250 1 6.06158E-07 kpt; spin; max resid(k); each
band:
1.06E-15 1.77E-15 1.78E-15 2.08E-15 2.05E-15 2.60E-15 2.30E-15 2.52E-15
3.08E-15 4.26E-15 4.55E-15 6.06E-07
0.4583 0.3750 0.1250 1 3.96616E-15 kpt; spin; max resid(k); each
band:
1.41E-15 1.57E-15 1.86E-15 1.97E-15 2.10E-15 2.16E-15 2.36E-15 2.47E-15
3.26E-15 3.55E-15 3.96E-15 3.97E-15
0.4583 0.4583 0.1250 1 3.75746E-15 kpt; spin; max resid(k); each
band:
1.54E-15 1.70E-15 1.70E-15 1.84E-15 2.17E-15 2.26E-15 2.26E-15 2.35E-15
3.45E-15 3.61E-15 3.61E-15 3.76E-15
0.2083 0.2083 0.2083 1 1.69823E-14 kpt; spin; max resid(k); each
band:
6.37E-16 1.76E-15 1.76E-15 1.76E-15 2.56E-15 2.56E-15 2.56E-15 2.95E-15
2.95E-15 2.95E-15 3.42E-15 1.70E-14
0.2917 0.2083 0.2083 1 3.98385E-15 kpt; spin; max resid(k); each
band:
7.50E-16 1.57E-15 1.83E-15 1.91E-15 2.53E-15 2.50E-15 2.62E-15 3.21E-15
3.43E-15 2.99E-15 3.65E-15 3.98E-15
0.3750 0.2083 0.2083 1 4.42308E-15 kpt; spin; max resid(k); each
band:
8.90E-16 1.45E-15 2.02E-15 2.02E-15 2.45E-15 2.45E-15 2.38E-15 2.70E-15
3.78E-15 3.78E-15 4.42E-15 4.42E-15
0.4583 0.2083 0.2083 1 4.39711E-15 kpt; spin; max resid(k); each
band:
1.05E-15 1.22E-15 1.98E-15 1.98E-15 2.38E-15 2.38E-15 2.46E-15 2.59E-15
3.45E-15 3.45E-15 4.40E-15 4.40E-15
0.2917 0.2917 0.2083 1 4.18874E-15 kpt; spin; max resid(k); each
band:
8.56E-16 1.76E-15 1.77E-15 1.80E-15 2.39E-15 2.58E-15 2.57E-15 2.68E-15
3.17E-15 4.19E-15 4.16E-15 4.16E-15
0.3750 0.2917 0.2083 1 7.02004E-15 kpt; spin; max resid(k); each
band:
9.97E-16 1.46E-15 1.93E-15 1.80E-15 2.26E-15 2.52E-15 2.48E-15 2.50E-15
3.46E-15 3.81E-15 4.51E-15 7.02E-15
0.4583 0.2917 0.2083 1 4.71077E-15 kpt; spin; max resid(k); each
band:
1.14E-15 1.32E-15 2.02E-15 1.98E-15 2.29E-15 2.40E-15 2.31E-15 2.41E-15
4.06E-15 3.76E-15 4.65E-15 4.71E-15
0.3750 0.3750 0.2083 1 6.15991E-15 kpt; spin; max resid(k); each
band:
1.12E-15 1.89E-15 1.85E-15 2.01E-15 1.96E-15 2.25E-15 2.49E-15 2.37E-15
3.49E-15 6.16E-15 4.62E-15 5.25E-15
0.4583 0.3750 0.2083 1 1.52878E-06 kpt; spin; max resid(k); each
band:
1.44E-15 1.60E-15 1.90E-15 2.01E-15 2.03E-15 2.11E-15 2.24E-15 2.33E-15
3.75E-15 4.88E-15 5.44E-15 1.53E-06
0.4583 0.4583 0.2083 1 4.26305E-15 kpt; spin; max resid(k); each
band:
1.59E-15 1.74E-15 1.74E-15 1.87E-15 2.08E-15 2.19E-15 2.19E-15 2.24E-15
3.81E-15 4.21E-15 4.21E-15 4.26E-15
0.2917 0.2917 0.2917 1 1.99391E-14 kpt; spin; max resid(k); each
band:
9.66E-16 1.72E-15 1.72E-15 1.72E-15 2.43E-15 2.43E-15 2.43E-15 2.48E-15
3.98E-15 3.98E-15 3.98E-15 1.99E-14
0.3750 0.2917 0.2917 1 7.00672E-15 kpt; spin; max resid(k); each
band:
1.09E-15 1.54E-15 1.88E-15 1.84E-15 2.33E-15 2.35E-15 2.46E-15 2.34E-15
4.47E-15 4.60E-15 7.01E-15 4.50E-15
0.4583 0.2917 0.2917 1 4.85632E-15 kpt; spin; max resid(k); each
band:
1.22E-15 1.41E-15 1.95E-15 1.95E-15 2.27E-15 2.27E-15 2.22E-15 2.26E-15
4.13E-15 4.13E-15 4.86E-15 4.86E-15
0.3750 0.3750 0.2917 1 8.00032E-15 kpt; spin; max resid(k); each
band:
1.21E-15 1.77E-15 1.73E-15 1.76E-15 2.13E-15 2.37E-15 2.40E-15 2.25E-15
4.38E-15 7.12E-15 8.00E-15 4.74E-15
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.01906074837643 2.01906074837643 0.00000000000000
3 2.01906074837643 0.00000000000000 2.01906074837643
4 0.00000000000000 2.01906074837643 2.01906074837643
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 7.630943720181 7.630943720181 7.630943720181 bohr
= 4.038121496753 4.038121496753 4.038121496753 angstroms
prteigrs : about to open file Al_out_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.35798 Average Vxc (hartree)=
-0.34345
Eigenvalues (hartree) for nkpt= 56 k points:
kpt# 1, nband= 12, wtk= 0.00463, kpt= 0.0417 0.0417 0.0417 (reduced
coord)
-0.05183 0.23876 0.23876 0.23876 0.31059 0.31059 0.31059
0.51710
0.51710 0.51710 0.56362 0.56362
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.01389, kpt= 0.1250 0.0417 0.0417 (reduced
coord)
-0.04720 0.19562 0.24307 0.24307 0.31498 0.31498 0.36168
0.47370
0.47370 0.52138 0.54111 0.54111
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.04009
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.01389, kpt= 0.2083 0.0417 0.0417 (reduced
coord)
-0.03796 0.15221 0.25167 0.25167 0.32370 0.32370 0.42096
0.43184
0.43184 0.50563 0.50563 0.52994
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.01389, kpt= 0.2917 0.0417 0.0417 (reduced
coord)
-0.02412 0.11222 0.26454 0.26454 0.33647 0.33647 0.39389
0.39389
0.47023 0.47023 0.48466 0.54277
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.01389, kpt= 0.3750 0.0417 0.0417 (reduced
coord)
-0.00573 0.07626 0.28167 0.28167 0.35032 0.35032 0.36272
0.36272
0.43791 0.43791 0.55139 0.56055
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 1.99937 1.99937 0.01359
0.01359
0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.01389, kpt= 0.4583 0.0417 0.0417 (reduced
coord)
0.01718 0.04454 0.30291 0.30291 0.32870 0.32870 0.37260
0.37260
0.41200 0.41200 0.58051 0.60577
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.01389, kpt= 0.1250 0.1250 0.0417 (reduced
coord)
-0.04258 0.20002 0.20002 0.24737 0.31931 0.36592 0.36592
0.43317
0.47799 0.47799 0.54518 0.54518
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 0.00047 0.00047
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.02778, kpt= 0.2083 0.1250 0.0417 (reduced
coord)
-0.03334 0.15666 0.20880 0.25595 0.32771 0.37426 0.39225
0.42497
0.43623 0.48663 0.50991 0.55072
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 9, nband= 12, wtk= 0.02778, kpt= 0.2917 0.1250 0.0417 (reduced
coord)
-0.01952 0.11671 0.22195 0.26880 0.33736 0.35763 0.38513
0.39961
0.47489 0.48733 0.50053 0.51703
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 1.18438 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 12, wtk= 0.02778, kpt= 0.3750 0.1250 0.0417 (reduced
coord)
-0.00114 0.08078 0.23941 0.28576 0.31690 0.36129 0.36291
0.40255
0.44423 0.48486 0.51566 0.55566
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 0.05962 0.01117
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 11, nband= 12, wtk= 0.02778, kpt= 0.4583 0.1250 0.0417 (reduced
coord)
0.02175 0.04909 0.26109 0.28659 0.30809 0.33335 0.38145
0.40294
0.43528 0.45646 0.53704 0.56239
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 12, nband= 12, wtk= 0.01389, kpt= 0.2083 0.2083 0.0417 (reduced
coord)
-0.02412 0.16555 0.16555 0.26451 0.33298 0.35444 0.43170
0.43170
0.44607 0.44607 0.51857 0.51857
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 2.00000 1.95313 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 13, nband= 12, wtk= 0.02778, kpt= 0.2917 0.2083 0.0417 (reduced
coord)
-0.01032 0.12568 0.17886 0.27718 0.30922 0.35324 0.40561
0.44467
0.45665 0.48523 0.49592 0.53251
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 2.00000 2.00000 1.98650 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 14, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2083 0.0417 (reduced
coord)
0.00803 0.08981 0.19654 0.27459 0.29535 0.36975 0.37180
0.44176
0.47182 0.47396 0.54100 0.54243
occupation numbers for kpt# 14
2.00000 2.00000 2.00000 2.00000 2.00000 0.00001 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 15, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2083 0.0417 (reduced
coord)
0.03088 0.05817 0.21853 0.24472 0.31636 0.34197 0.39107
0.41611
0.48882 0.49528 0.51297 0.52072
occupation numbers for kpt# 15
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 16, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.0417 (reduced
coord)
0.00345 0.13911 0.13911 0.27047 0.29109 0.36556 0.41874
0.41874
0.48860 0.48860 0.51693 0.51693
occupation numbers for kpt# 16
2.00000 2.00000 2.00000 2.00000 2.00000 0.00069 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 17, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.0417 (reduced
coord)
0.02175 0.10333 0.15695 0.23628 0.30782 0.38285 0.38472
0.43589
0.45895 0.50917 0.51241 0.53031
occupation numbers for kpt# 17
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 18, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.0417 (reduced
coord)
0.04455 0.07177 0.17916 0.20565 0.32919 0.35484 0.40444
0.42999
0.45722 0.48274 0.53070 0.55022
occupation numbers for kpt# 18
2.00000 2.00000 2.00000 2.00000 2.00000 1.92938 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 19, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.0417 (reduced
coord)
0.04000 0.12130 0.12130 0.20132 0.32491 0.40030 0.40185
0.40185
0.47682 0.47682 0.47854 0.55214
occupation numbers for kpt# 19
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 20, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.0417 (reduced
coord)
0.06272 0.08985 0.14368 0.17039 0.34631 0.37197 0.42192
0.42321
0.44753 0.44878 0.49823 0.52338
occupation numbers for kpt# 20
2.00000 2.00000 2.00000 2.00000 1.99999 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 21, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.0417 (reduced
coord)
0.08535 0.11236 0.11236 0.13924 0.36771 0.39335 0.39335
0.41897
0.44349 0.46901 0.46901 0.49436
occupation numbers for kpt# 21
2.00000 2.00000 2.00000 2.00000 0.00007 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 22, nband= 12, wtk= 0.00463, kpt= 0.1250 0.1250 0.1250 (reduced
coord)
-0.03796 0.20441 0.20441 0.20441 0.36998 0.36998 0.36998
0.43766
0.43766 0.43766 0.57537 0.57537
occupation numbers for kpt# 22
2.00000 2.00000 2.00000 2.00000 0.00001 0.00001 0.00001
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 23, nband= 12, wtk= 0.01389, kpt= 0.2083 0.1250 0.1250 (reduced
coord)
-0.02873 0.16111 0.21318 0.21318 0.37645 0.37645 0.39848
0.39848
0.42739 0.44794 0.55481 0.55481
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= 0.01389, kpt= 0.2917 0.1250 0.1250 (reduced
coord)
-0.01492 0.12120 0.22630 0.22630 0.35559 0.35559 0.39402
0.39402
0.45708 0.49463 0.52131 0.52131
occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 1.85139 1.85139 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 25, nband= 12, wtk= 0.01389, kpt= 0.3750 0.1250 0.1250 (reduced
coord)
0.00345 0.08530 0.24369 0.24369 0.32221 0.32221 0.40987
0.40987
0.47477 0.48947 0.48947 0.55099
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 26, nband= 12, wtk= 0.01389, kpt= 0.4583 0.1250 0.1250 (reduced
coord)
0.02632 0.05363 0.26493 0.26493 0.29270 0.29270 0.42848
0.42848
0.46291 0.46291 0.49615 0.52156
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 27, nband= 12, wtk= 0.01389, kpt= 0.2083 0.2083 0.1250 (reduced
coord)
-0.01952 0.16999 0.16999 0.22192 0.35206 0.39018 0.40253
0.40253
0.43993 0.43993 0.56301 0.56301
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 1.99609 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 28, nband= 12, wtk= 0.02778, kpt= 0.2917 0.2083 0.1250 (reduced
coord)
-0.00573 0.13016 0.18328 0.23497 0.31469 0.36514 0.40220
0.41625
0.45155 0.50235 0.52997 0.54366
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 0.00107 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 29, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2083 0.1250 (reduced
coord)
0.01261 0.09432 0.20093 0.25190 0.28085 0.33103 0.41907
0.43358
0.46615 0.49990 0.51012 0.54524
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 30, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2083 0.1250 (reduced
coord)
0.03544 0.06271 0.22285 0.24853 0.27555 0.30096 0.43991
0.45499
0.46285 0.48052 0.49506 0.51751
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 31, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.1250 (reduced
coord)
0.00803 0.14357 0.14357 0.24755 0.27675 0.37827 0.37827
0.41505
0.50617 0.51296 0.51296 0.54402
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 32, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.1250 (reduced
coord)
0.02632 0.10783 0.16140 0.24010 0.26687 0.34406 0.39556
0.43217
0.47243 0.50535 0.53612 0.55522
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 33, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.1250 (reduced
coord)
0.04910 0.07630 0.18357 0.20999 0.28801 0.31392 0.41703
0.44268
0.45337 0.47830 0.55463 0.57756
occupation numbers for kpt# 33
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 34, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.1250 (reduced
coord)
0.04455 0.12579 0.12579 0.20567 0.28368 0.36136 0.36136
0.43854
0.44938 0.52446 0.52446 0.59993
occupation numbers for kpt# 34
2.00000 2.00000 2.00000 2.00000 2.00000 0.05561 0.05561
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 35, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.1250 (reduced
coord)
0.06725 0.09436 0.14814 0.17482 0.30529 0.33123 0.38290
0.40865
0.47065 0.49580 0.54573 0.57058
occupation numbers for kpt# 35
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 36, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.1250 (reduced
coord)
0.08986 0.11686 0.11686 0.14371 0.32693 0.35283 0.35283
0.37866
0.49189 0.51701 0.51701 0.54201
occupation numbers for kpt# 36
2.00000 2.00000 2.00000 2.00000 2.00000 1.99122 1.99122
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 37, nband= 12, wtk= 0.00463, kpt= 0.2083 0.2083 0.2083 (reduced
coord)
-0.01032 0.17885 0.17885 0.17885 0.36174 0.36174 0.36174
0.44799
0.44799 0.44799 0.54036 0.59890
occupation numbers for kpt# 37
2.00000 2.00000 2.00000 2.00000 0.03767 0.03767 0.03767
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 38, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2083 0.2083 (reduced
coord)
0.00345 0.13911 0.19210 0.19210 0.32356 0.32356 0.37492
0.46055
0.46055 0.50291 0.51104 0.58297
occupation numbers for kpt# 38
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 39, nband= 12, wtk= 0.01389, kpt= 0.3750 0.2083 0.2083 (reduced
coord)
0.02175 0.10333 0.20967 0.20967 0.28916 0.28916 0.39224
0.46918
0.47707 0.47707 0.55381 0.55381
occupation numbers for kpt# 39
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 40, nband= 12, wtk= 0.01389, kpt= 0.4583 0.2083 0.2083 (reduced
coord)
0.04455 0.07177 0.23109 0.23109 0.25927 0.25927 0.41375
0.43942
0.49605 0.49605 0.52769 0.52769
occupation numbers for kpt# 40
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 41, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.2083 (reduced
coord)
0.01718 0.15249 0.15249 0.20527 0.28507 0.33664 0.33664
0.46525
0.47342 0.52339 0.52339 0.59526
occupation numbers for kpt# 41
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 42, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.2083 (reduced
coord)
0.03544 0.11682 0.17027 0.22236 0.25082 0.30217 0.35399
0.43133
0.49028 0.53835 0.56762 0.58909
occupation numbers for kpt# 42
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.97044
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 43, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.2083 (reduced
coord)
0.05818 0.08534 0.19236 0.21829 0.24614 0.27182 0.37560
0.40140
0.51094 0.53408 0.56434 0.58650
occupation numbers for kpt# 43
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 44, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.2083 (reduced
coord)
0.05365 0.13474 0.13474 0.21399 0.24174 0.31956 0.31956
0.39724
0.50729 0.57953 0.57953 0.60891
occupation numbers for kpt# 44
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 45, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.2083 (reduced
coord)
0.07631 0.10337 0.15705 0.18363 0.26310 0.28920 0.34124
0.36716
0.52816 0.55263 0.60126 0.62567
occupation numbers for kpt# 45
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00013
0.00000 0.00000 0.00000 0.00000
kpt# 46, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.2083 (reduced
coord)
0.09888 0.12583 0.12583 0.15263 0.28486 0.31095 0.31095
0.33697
0.54907 0.57361 0.57361 0.59806
occupation numbers for kpt# 46
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000
0.00000 0.00000 0.00000 0.00000
kpt# 47, nband= 12, wtk= 0.00463, kpt= 0.2917 0.2917 0.2917 (reduced
coord)
0.03089 0.16583 0.16583 0.16583 0.29810 0.29810 0.29810
0.42738
0.53625 0.53625 0.53625 0.63427
occupation numbers for kpt# 47
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 48, nband= 12, wtk= 0.01389, kpt= 0.3750 0.2917 0.2917 (reduced
coord)
0.04910 0.13027 0.18352 0.18352 0.26343 0.26343 0.31551
0.39326
0.55269 0.55269 0.60255 0.62346
occupation numbers for kpt# 48
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 49, nband= 12, wtk= 0.01389, kpt= 0.4583 0.2917 0.2917 (reduced
coord)
0.07179 0.09887 0.20516 0.20516 0.23326 0.23326 0.33722
0.36316
0.57180 0.57180 0.59985 0.59985
occupation numbers for kpt# 49
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00853
0.00000 0.00000 0.00000 0.00000
kpt# 50, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.2917 (reduced
coord)
0.06726 0.14814 0.14814 0.20077 0.22892 0.28085 0.28085
0.35897
0.56949 0.61782 0.61782 0.64010
occupation numbers for kpt# 50
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.52170
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Total charge density [el/Bohr^3]
, Maximum= 3.2122E-02 at reduced coord. 0.8500 0.8500 0.8750
,Next maximum= 3.2122E-02 at reduced coord. 0.1500 0.8500 0.8750
, Minimum= 2.3465E-05 at reduced coord. 0.0000 0.0000 0.0000
,Next minimum= 2.3465E-05 at reduced coord. 0.5000 0.5000 0.0000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.48857672707744E+00
Hartree energy = 1.73603377676060E-02
XC energy = -3.21952532959546E+00
Ewald energy = -1.08148507393380E+01
PspCore energy = -7.58891142679906E-01
Loc. psp. energy= 1.39150746605811E+00
NL psp energy= 1.59999740844197E+00
>>>>> Internal E= -8.29582527226830E+00
-kT*entropy = -1.08032045373477E-04
>>>>>>>>> Etotal= -8.29593330431367E+00
Other information on the energy :
Total energy(eV)= -2.25743825620637E+02 ; Band energy (Ha)=
2.3223125655E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.15845197E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.15845197E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.15845197E-07 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5177E-02
GPa]
- sigma(1 1)= 1.51766871E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.51766871E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.51766871E-02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3
==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
driver : getcell/=0, take acell and rprim from output of dataset with index
1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 7.6309437 0.0000000 0.0000000 G(1)= 0.1310454 0.0000000
0.0000000
R(2)= 0.0000000 7.6309437 0.0000000 G(2)= 0.0000000 0.1310454
0.0000000
R(3)= 0.0000000 0.0000000 7.6309437 G(3)= 0.0000000 0.0000000
0.1310454
Unit cell volume ucvol= 4.4435979E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 30.250 => boxcut(ratio)= 2.11716
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 13al.3.hgh
- pspatm: opening atomic psp file 13al.3.hgh
Goedecker pseudopotential for Al
13.00000 3.00000 70301 znucl, zion, pspdat
10 11 1 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc(1:1)= -7.5547613
for angular momentum l = 0 r(l) = 0.4874353
h11, h12, h13 = 6.9599383 -1.8888358 0.0000000
h22, h23 = 2.4384766 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.5621895
h11, h12, h13 = 1.8652986 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0132375 -0.0126507 0.0000000
k22, k23 = 0.0149685 0.0000000
k33 = 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm: epsatm= -7.02543141
--- l ekb(1:nproj) -->
0 0.719784 3.138644
1 0.000000 0.742672
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file Al_out_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 3536, make ikpt,npw=
1 3536
-P-0000 - newkpt: read input wf with ikpt,npw= 2 3552, make ikpt,npw=
2 3552
-P-0000 - newkpt: read input wf with ikpt,npw= 3 3543, make ikpt,npw=
3 3543
-P-0000 - newkpt: read input wf with ikpt,npw= 4 3538, make ikpt,npw=
4 3538
setup2: Arith. and geom. avg. npw (full set) are 3530.468 3530.455
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.2959304688348 -8.296E+00 3.055E-06 1.364E-07 0.000E+00
0.000E+00
ETOT 2 -8.2959304688350 -2.398E-13 2.251E-06 7.515E-09 0.000E+00
0.000E+00
ETOT 3 -8.2959304688349 1.297E-13 1.451E-06 7.133E-11 0.000E+00
0.000E+00
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.297E-13 < toldfe= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.26295128E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.26295128E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.26295128E-07 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 5.1162E-09; max= 1.4505E-06
0.0417 0.0417 0.0417 1 2.63843E-16 kpt; spin; max resid(k); each
band:
6.68E-17 3.11E-17 3.11E-17 3.11E-17 2.92E-17 2.92E-17 2.92E-17 7.11E-17
7.11E-17 7.11E-17 2.64E-16 2.64E-16
0.1250 0.0417 0.0417 1 7.22175E-17 kpt; spin; max resid(k); each
band:
6.34E-17 3.19E-17 3.10E-17 3.10E-17 3.60E-17 3.60E-17 3.57E-17 4.78E-17
4.78E-17 7.22E-17 5.86E-17 5.86E-17
0.2083 0.0417 0.0417 1 7.13102E-17 kpt; spin; max resid(k); each
band:
6.38E-17 2.85E-17 3.06E-17 3.06E-17 4.09E-17 4.09E-17 4.16E-17 4.35E-17
4.35E-17 6.43E-17 6.43E-17 7.13E-17
0.2917 0.0417 0.0417 1 7.86518E-17 kpt; spin; max resid(k); each
band:
7.29E-17 2.40E-17 3.09E-17 3.09E-17 4.40E-17 4.40E-17 4.17E-17 4.17E-17
6.65E-17 6.65E-17 4.83E-17 7.87E-17
0.3750 0.0417 0.0417 1 9.15698E-17 kpt; spin; max resid(k); each
band:
1.09E-17 2.04E-17 3.15E-17 3.15E-17 3.95E-17 3.95E-17 4.58E-17 4.58E-17
6.40E-17 6.40E-17 5.95E-17 9.16E-17
0.4583 0.0417 0.0417 1 8.27155E-16 kpt; spin; max resid(k); each
band:
1.49E-17 1.85E-17 3.13E-17 3.13E-17 3.31E-17 3.31E-17 4.28E-17 4.28E-17
5.35E-17 5.35E-17 9.98E-17 8.27E-16
0.1250 0.1250 0.0417 1 6.23728E-17 kpt; spin; max resid(k); each
band:
6.24E-17 3.22E-17 3.22E-17 3.10E-17 3.33E-17 4.21E-17 4.21E-17 4.79E-17
4.82E-17 4.82E-17 5.87E-17 5.87E-17
0.2083 0.1250 0.0417 1 5.71516E-13 kpt; spin; max resid(k); each
band:
6.43E-17 2.86E-17 3.23E-17 3.11E-17 4.02E-17 4.51E-17 4.87E-17 4.20E-17
4.41E-17 5.03E-17 6.46E-17 5.72E-13
0.2917 0.1250 0.0417 1 6.68386E-17 kpt; spin; max resid(k); each
band:
8.24E-18 2.48E-17 3.33E-17 3.14E-17 3.87E-17 4.88E-17 4.28E-17 4.54E-17
6.68E-17 4.92E-17 5.90E-17 6.57E-17
0.3750 0.1250 0.0417 1 4.31902E-16 kpt; spin; max resid(k); each
band:
1.16E-17 2.14E-17 3.38E-17 3.13E-17 3.67E-17 4.99E-17 3.60E-17 4.55E-17
6.27E-17 6.59E-17 5.23E-17 4.32E-16
0.4583 0.1250 0.0417 1 6.39242E-17 kpt; spin; max resid(k); each
band:
1.57E-17 1.91E-17 3.46E-17 3.43E-17 3.44E-17 3.49E-17 5.23E-17 4.56E-17
5.87E-17 6.37E-17 5.88E-17 6.39E-17
0.2083 0.2083 0.0417 1 7.04014E-17 kpt; spin; max resid(k); each
band:
7.04E-17 3.03E-17 3.03E-17 3.11E-17 3.43E-17 4.22E-17 4.59E-17 4.59E-17
4.87E-17 4.87E-17 6.57E-17 6.57E-17
0.2917 0.2083 0.0417 1 6.56905E-17 kpt; spin; max resid(k); each
band:
1.00E-17 2.69E-17 3.06E-17 3.10E-17 3.85E-17 3.64E-17 3.90E-17 4.87E-17
4.27E-17 6.57E-17 5.41E-17 6.57E-17
0.3750 0.2083 0.0417 1 8.38766E-14 kpt; spin; max resid(k); each
band:
1.31E-17 2.55E-17 3.20E-17 3.55E-17 3.45E-17 5.10E-17 3.75E-17 4.95E-17
6.30E-17 4.46E-17 7.50E-15 8.39E-14
0.4583 0.2083 0.0417 1 6.75534E-17 kpt; spin; max resid(k); each
band:
1.68E-17 2.02E-17 3.34E-17 3.48E-17 3.40E-17 3.60E-17 5.53E-17 5.84E-17
6.71E-17 4.83E-17 6.76E-17 5.02E-17
0.2917 0.2917 0.0417 1 6.67946E-17 kpt; spin; max resid(k); each
band:
1.24E-17 2.80E-17 2.80E-17 3.64E-17 3.32E-17 3.94E-17 4.06E-17 4.06E-17
5.41E-17 5.41E-17 6.68E-17 6.68E-17
0.3750 0.2917 0.0417 1 7.46403E-17 kpt; spin; max resid(k); each
band:
1.56E-17 2.69E-17 2.93E-17 3.60E-17 3.30E-17 4.23E-17 3.82E-17 4.02E-17
6.43E-17 7.46E-17 5.29E-17 7.16E-17
0.4583 0.2917 0.0417 1 1.19488E-08 kpt; spin; max resid(k); each
band:
1.86E-17 2.36E-17 3.09E-17 3.42E-17 3.36E-17 3.64E-17 4.54E-17 6.21E-17
4.29E-17 4.75E-17 6.45E-17 1.19E-08
0.3750 0.3750 0.0417 1 6.44946E-17 kpt; spin; max resid(k); each
band:
2.04E-17 2.83E-17 2.83E-17 3.37E-17 3.37E-17 4.50E-17 3.74E-17 3.74E-17
5.79E-17 5.79E-17 4.57E-17 6.45E-17
0.4583 0.3750 0.0417 1 6.19763E-17 kpt; spin; max resid(k); each
band:
2.27E-17 2.53E-17 2.97E-17 3.11E-17 3.37E-17 3.51E-17 4.84E-17 3.96E-17
5.21E-17 4.21E-17 5.96E-17 6.20E-17
0.4583 0.4583 0.0417 1 5.90402E-17 kpt; spin; max resid(k); each
band:
2.47E-17 2.71E-17 2.71E-17 2.92E-17 3.49E-17 3.70E-17 3.70E-17 3.89E-17
5.10E-17 5.52E-17 5.52E-17 5.90E-17
0.1250 0.1250 0.1250 1 2.79240E-16 kpt; spin; max resid(k); each
band:
6.30E-17 3.11E-17 3.11E-17 3.11E-17 3.90E-17 3.90E-17 3.90E-17 4.80E-17
4.80E-17 4.80E-17 2.79E-16 2.79E-16
0.2083 0.1250 0.1250 1 6.68154E-17 kpt; spin; max resid(k); each
band:
6.68E-17 2.91E-17 3.23E-17 3.23E-17 4.00E-17 4.00E-17 5.05E-17 5.05E-17
4.13E-17 4.97E-17 6.20E-17 6.20E-17
0.2917 0.1250 0.1250 1 6.62707E-17 kpt; spin; max resid(k); each
band:
9.13E-18 2.54E-17 3.32E-17 3.32E-17 3.96E-17 3.96E-17 5.17E-17 5.17E-17
4.55E-17 5.45E-17 6.63E-17 6.63E-17
0.3750 0.1250 0.1250 1 1.05291E-14 kpt; spin; max resid(k); each
band:
1.34E-17 2.38E-17 3.38E-17 3.38E-17 3.96E-17 3.96E-17 5.32E-17 5.32E-17
4.85E-17 6.67E-17 6.67E-17 1.05E-14
0.4583 0.1250 0.1250 1 6.39998E-17 kpt; spin; max resid(k); each
band:
1.67E-17 1.97E-17 3.34E-17 3.34E-17 3.91E-17 3.91E-17 4.78E-17 4.78E-17
6.40E-17 6.40E-17 4.84E-17 5.31E-17
0.2083 0.2083 0.1250 1 7.42477E-17 kpt; spin; max resid(k); each
band:
7.42E-17 3.05E-17 3.05E-17 3.14E-17 3.99E-17 4.19E-17 4.26E-17 4.26E-17
5.31E-17 5.31E-17 6.40E-17 6.72E-17
0.2917 0.2083 0.1250 1 6.74061E-17 kpt; spin; max resid(k); each
band:
1.21E-17 2.62E-17 3.10E-17 3.17E-17 4.02E-17 4.24E-17 4.38E-17 4.50E-17
5.55E-17 6.29E-17 6.74E-17 5.66E-17
0.3750 0.2083 0.1250 1 6.92328E-17 kpt; spin; max resid(k); each
band:
1.48E-17 2.47E-17 3.21E-17 3.27E-17 3.94E-17 4.05E-17 5.47E-17 4.42E-17
5.16E-17 6.64E-17 5.09E-17 6.92E-17
0.4583 0.2083 0.1250 1 6.82138E-17 kpt; spin; max resid(k); each
band:
1.76E-17 2.09E-17 3.30E-17 3.32E-17 3.82E-17 3.84E-17 5.63E-17 4.54E-17
5.19E-17 4.72E-17 6.65E-17 6.82E-17
0.2917 0.2917 0.1250 1 9.14011E-17 kpt; spin; max resid(k); each
band:
1.41E-17 3.10E-17 3.26E-17 3.11E-17 3.92E-17 4.32E-17 4.21E-17 4.61E-17
5.06E-17 9.14E-17 6.54E-17 6.79E-17
0.3750 0.2917 0.1250 1 9.98496E-17 kpt; spin; max resid(k); each
band:
1.66E-17 2.72E-17 3.00E-17 3.51E-17 3.45E-17 4.18E-17 4.13E-17 4.83E-17
4.71E-17 5.71E-17 7.08E-17 9.98E-17
0.4583 0.2917 0.1250 1 1.08067E-06 kpt; spin; max resid(k); each
band:
1.94E-17 2.36E-17 3.13E-17 3.44E-17 3.57E-17 3.96E-17 4.32E-17 4.45E-17
5.25E-17 6.18E-17 7.29E-17 1.08E-06
0.3750 0.3750 0.1250 1 5.81437E-07 kpt; spin; max resid(k); each
band:
1.87E-17 2.89E-17 2.80E-17 3.34E-17 3.43E-17 4.29E-17 3.93E-17 4.42E-17
5.00E-17 6.85E-17 6.95E-17 5.81E-07
0.4583 0.3750 0.1250 1 6.69660E-17 kpt; spin; max resid(k); each
band:
2.32E-17 2.56E-17 3.04E-17 3.17E-17 3.57E-17 3.69E-17 4.02E-17 4.28E-17
5.32E-17 5.77E-17 6.45E-17 6.70E-17
0.4583 0.4583 0.1250 1 6.27960E-17 kpt; spin; max resid(k); each
band:
2.54E-17 2.77E-17 2.77E-17 2.99E-17 3.73E-17 3.83E-17 3.83E-17 4.08E-17
5.59E-17 5.93E-17 5.93E-17 6.28E-17
0.2083 0.2083 0.2083 1 2.99926E-16 kpt; spin; max resid(k); each
band:
1.13E-17 2.91E-17 2.91E-17 2.91E-17 4.25E-17 4.25E-17 4.25E-17 4.83E-17
4.83E-17 4.83E-17 5.62E-17 3.00E-16
0.2917 0.2083 0.2083 1 6.63344E-17 kpt; spin; max resid(k); each
band:
1.36E-17 2.71E-17 3.07E-17 3.13E-17 4.11E-17 4.08E-17 4.35E-17 5.15E-17
5.42E-17 5.07E-17 5.80E-17 6.63E-17
0.3750 0.2083 0.2083 1 6.97441E-17 kpt; spin; max resid(k); each
band:
1.61E-17 2.59E-17 3.19E-17 3.19E-17 3.89E-17 3.89E-17 4.20E-17 4.66E-17
5.92E-17 5.92E-17 6.97E-17 6.97E-17
0.4583 0.2083 0.2083 1 6.92658E-17 kpt; spin; max resid(k); each
band:
1.87E-17 2.19E-17 3.21E-17 3.21E-17 3.81E-17 3.81E-17 4.29E-17 4.39E-17
5.52E-17 5.52E-17 6.93E-17 6.93E-17
0.2917 0.2917 0.2083 1 6.83470E-17 kpt; spin; max resid(k); each
band:
1.56E-17 2.87E-17 2.89E-17 3.04E-17 3.88E-17 4.20E-17 4.19E-17 4.68E-17
5.21E-17 6.48E-17 6.49E-17 6.83E-17
0.3750 0.2917 0.2083 1 1.65666E-15 kpt; spin; max resid(k); each
band:
1.78E-17 2.56E-17 3.08E-17 3.02E-17 3.72E-17 4.01E-17 4.22E-17 4.34E-17
5.51E-17 6.10E-17 7.18E-17 1.66E-15
0.4583 0.2917 0.2083 1 7.59538E-17 kpt; spin; max resid(k); each
band:
2.02E-17 2.31E-17 3.17E-17 3.22E-17 3.68E-17 3.84E-17 4.02E-17 4.15E-17
6.38E-17 6.07E-17 7.44E-17 7.60E-17
0.3750 0.3750 0.2083 1 8.98003E-17 kpt; spin; max resid(k); each
band:
1.98E-17 3.00E-17 3.02E-17 3.31E-17 3.32E-17 3.80E-17 4.08E-17 4.17E-17
5.67E-17 8.98E-17 7.44E-17 8.31E-17
0.4583 0.3750 0.2083 1 1.45055E-06 kpt; spin; max resid(k); each
band:
2.36E-17 2.65E-17 3.13E-17 3.24E-17 3.40E-17 3.60E-17 3.87E-17 4.03E-17
6.09E-17 7.49E-17 8.52E-17 1.45E-06
0.4583 0.4583 0.2083 1 7.06663E-17 kpt; spin; max resid(k); each
band:
2.61E-17 2.84E-17 2.84E-17 3.05E-17 3.51E-17 3.65E-17 3.65E-17 3.86E-17
6.22E-17 6.81E-17 6.81E-17 7.07E-17
0.2917 0.2917 0.2917 1 3.48258E-16 kpt; spin; max resid(k); each
band:
1.74E-17 2.88E-17 2.88E-17 2.88E-17 3.98E-17 3.98E-17 3.98E-17 4.32E-17
6.31E-17 6.31E-17 6.31E-17 3.48E-16
0.3750 0.2917 0.2917 1 1.07195E-16 kpt; spin; max resid(k); each
band:
1.93E-17 2.64E-17 3.09E-17 3.05E-17 3.83E-17 3.84E-17 4.09E-17 4.07E-17
7.10E-17 7.23E-17 1.07E-16 7.59E-17
0.4583 0.2917 0.2917 1 7.78867E-17 kpt; spin; max resid(k); each
band:
2.16E-17 2.44E-17 3.13E-17 3.13E-17 3.61E-17 3.61E-17 3.81E-17 3.93E-17
6.69E-17 6.69E-17 7.79E-17 7.79E-17
0.3750 0.3750 0.2917 1 5.48439E-16 kpt; spin; max resid(k); each
band:
2.10E-17 2.92E-17 2.89E-17 2.99E-17 3.57E-17 3.90E-17 3.93E-17 3.86E-17
6.98E-17 3.00E-16 5.48E-16 7.88E-17
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.01906074837643 2.01906074837643 0.00000000000000
3 2.01906074837643 0.00000000000000 2.01906074837643
4 0.00000000000000 2.01906074837643 2.01906074837643
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 7.630943720181 7.630943720181 7.630943720181 bohr
= 4.038121496753 4.038121496753 4.038121496753 angstroms
prteigrs : about to open file Al_out_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.35798 Average Vxc (hartree)=
-0.34345
Eigenvalues (hartree) for nkpt= 56 k points:
kpt# 1, nband= 12, wtk= 0.00463, kpt= 0.0417 0.0417 0.0417 (reduced
coord)
-0.05182 0.23877 0.23877 0.23877 0.31059 0.31059 0.31059
0.51710
0.51710 0.51710 0.56362 0.56362
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.01389, kpt= 0.1250 0.0417 0.0417 (reduced
coord)
-0.04720 0.19562 0.24307 0.24307 0.31498 0.31498 0.36168
0.47370
0.47370 0.52138 0.54111 0.54111
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.04010
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.01389, kpt= 0.2083 0.0417 0.0417 (reduced
coord)
-0.03796 0.15221 0.25167 0.25167 0.32370 0.32370 0.42096
0.43184
0.43184 0.50563 0.50563 0.52994
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.01389, kpt= 0.2917 0.0417 0.0417 (reduced
coord)
-0.02412 0.11223 0.26455 0.26455 0.33647 0.33647 0.39389
0.39389
0.47023 0.47023 0.48466 0.54277
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.01389, kpt= 0.3750 0.0417 0.0417 (reduced
coord)
-0.00573 0.07626 0.28167 0.28167 0.35032 0.35032 0.36272
0.36272
0.43791 0.43791 0.55139 0.56055
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 1.99937 1.99937 0.01360
0.01360
0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.01389, kpt= 0.4583 0.0417 0.0417 (reduced
coord)
0.01718 0.04454 0.30291 0.30291 0.32870 0.32870 0.37260
0.37260
0.41200 0.41200 0.58051 0.60577
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.01389, kpt= 0.1250 0.1250 0.0417 (reduced
coord)
-0.04258 0.20002 0.20002 0.24737 0.31931 0.36592 0.36592
0.43317
0.47799 0.47799 0.54518 0.54518
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 0.00047 0.00047
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.02778, kpt= 0.2083 0.1250 0.0417 (reduced
coord)
-0.03334 0.15666 0.20880 0.25595 0.32771 0.37426 0.39225
0.42497
0.43624 0.48663 0.50991 0.55072
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 9, nband= 12, wtk= 0.02778, kpt= 0.2917 0.1250 0.0417 (reduced
coord)
-0.01952 0.11671 0.22195 0.26881 0.33736 0.35763 0.38513
0.39961
0.47489 0.48734 0.50053 0.51703
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 1.18434 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 12, wtk= 0.02778, kpt= 0.3750 0.1250 0.0417 (reduced
coord)
-0.00114 0.08078 0.23941 0.28576 0.31690 0.36129 0.36291
0.40255
0.44423 0.48486 0.51566 0.55566
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 0.05964 0.01117
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 11, nband= 12, wtk= 0.02778, kpt= 0.4583 0.1250 0.0417 (reduced
coord)
0.02175 0.04909 0.26109 0.28659 0.30809 0.33335 0.38145
0.40294
0.43528 0.45646 0.53704 0.56239
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 12, nband= 12, wtk= 0.01389, kpt= 0.2083 0.2083 0.0417 (reduced
coord)
-0.02412 0.16555 0.16555 0.26451 0.33298 0.35444 0.43170
0.43170
0.44607 0.44607 0.51857 0.51857
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 2.00000 1.95312 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 13, nband= 12, wtk= 0.02778, kpt= 0.2917 0.2083 0.0417 (reduced
coord)
-0.01032 0.12568 0.17886 0.27718 0.30922 0.35324 0.40561
0.44467
0.45665 0.48523 0.49593 0.53251
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 2.00000 2.00000 1.98650 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 14, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2083 0.0417 (reduced
coord)
0.00803 0.08981 0.19654 0.27459 0.29535 0.36975 0.37180
0.44176
0.47182 0.47396 0.54101 0.54243
occupation numbers for kpt# 14
2.00000 2.00000 2.00000 2.00000 2.00000 0.00001 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 15, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2083 0.0417 (reduced
coord)
0.03088 0.05817 0.21853 0.24472 0.31636 0.34197 0.39107
0.41611
0.48882 0.49528 0.51297 0.52073
occupation numbers for kpt# 15
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 16, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.0417 (reduced
coord)
0.00345 0.13911 0.13911 0.27047 0.29109 0.36556 0.41874
0.41874
0.48860 0.48860 0.51693 0.51693
occupation numbers for kpt# 16
2.00000 2.00000 2.00000 2.00000 2.00000 0.00069 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 17, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.0417 (reduced
coord)
0.02175 0.10333 0.15695 0.23628 0.30782 0.38285 0.38472
0.43589
0.45895 0.50917 0.51241 0.53031
occupation numbers for kpt# 17
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 18, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.0417 (reduced
coord)
0.04455 0.07177 0.17916 0.20565 0.32919 0.35484 0.40444
0.42999
0.45722 0.48274 0.53070 0.55022
occupation numbers for kpt# 18
2.00000 2.00000 2.00000 2.00000 2.00000 1.92939 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 19, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.0417 (reduced
coord)
0.04000 0.12130 0.12130 0.20132 0.32491 0.40030 0.40185
0.40185
0.47682 0.47682 0.47854 0.55214
occupation numbers for kpt# 19
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 20, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.0417 (reduced
coord)
0.06272 0.08985 0.14368 0.17039 0.34631 0.37197 0.42192
0.42321
0.44753 0.44878 0.49823 0.52339
occupation numbers for kpt# 20
2.00000 2.00000 2.00000 2.00000 1.99999 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 21, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.0417 (reduced
coord)
0.08535 0.11236 0.11236 0.13924 0.36771 0.39335 0.39335
0.41897
0.44349 0.46901 0.46901 0.49436
occupation numbers for kpt# 21
2.00000 2.00000 2.00000 2.00000 0.00007 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 22, nband= 12, wtk= 0.00463, kpt= 0.1250 0.1250 0.1250 (reduced
coord)
-0.03796 0.20441 0.20441 0.20441 0.36998 0.36998 0.36998
0.43766
0.43766 0.43766 0.57537 0.57537
occupation numbers for kpt# 22
2.00000 2.00000 2.00000 2.00000 0.00001 0.00001 0.00001
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 23, nband= 12, wtk= 0.01389, kpt= 0.2083 0.1250 0.1250 (reduced
coord)
-0.02873 0.16111 0.21318 0.21318 0.37645 0.37645 0.39848
0.39848
0.42739 0.44794 0.55481 0.55481
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= 0.01389, kpt= 0.2917 0.1250 0.1250 (reduced
coord)
-0.01492 0.12120 0.22630 0.22630 0.35559 0.35559 0.39402
0.39402
0.45708 0.49463 0.52131 0.52131
occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 1.85140 1.85140 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 25, nband= 12, wtk= 0.01389, kpt= 0.3750 0.1250 0.1250 (reduced
coord)
0.00345 0.08530 0.24369 0.24369 0.32221 0.32221 0.40987
0.40987
0.47478 0.48947 0.48947 0.55099
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 26, nband= 12, wtk= 0.01389, kpt= 0.4583 0.1250 0.1250 (reduced
coord)
0.02632 0.05363 0.26493 0.26493 0.29270 0.29270 0.42848
0.42848
0.46291 0.46291 0.49615 0.52156
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 27, nband= 12, wtk= 0.01389, kpt= 0.2083 0.2083 0.1250 (reduced
coord)
-0.01952 0.16999 0.16999 0.22192 0.35206 0.39018 0.40253
0.40253
0.43993 0.43993 0.56301 0.56301
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 1.99609 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 28, nband= 12, wtk= 0.02778, kpt= 0.2917 0.2083 0.1250 (reduced
coord)
-0.00573 0.13016 0.18328 0.23497 0.31469 0.36514 0.40220
0.41625
0.45155 0.50235 0.52997 0.54366
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 0.00107 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 29, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2083 0.1250 (reduced
coord)
0.01261 0.09432 0.20093 0.25190 0.28085 0.33103 0.41907
0.43358
0.46615 0.49990 0.51012 0.54525
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 30, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2083 0.1250 (reduced
coord)
0.03544 0.06271 0.22285 0.24853 0.27555 0.30096 0.43991
0.45499
0.46285 0.48053 0.49506 0.51751
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 31, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.1250 (reduced
coord)
0.00803 0.14357 0.14357 0.24755 0.27675 0.37827 0.37827
0.41505
0.50617 0.51296 0.51296 0.54402
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 32, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.1250 (reduced
coord)
0.02632 0.10783 0.16140 0.24010 0.26687 0.34406 0.39556
0.43217
0.47243 0.50535 0.53612 0.55522
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 33, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.1250 (reduced
coord)
0.04910 0.07630 0.18357 0.20999 0.28801 0.31392 0.41704
0.44268
0.45337 0.47830 0.55463 0.57756
occupation numbers for kpt# 33
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 34, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.1250 (reduced
coord)
0.04455 0.12579 0.12579 0.20567 0.28368 0.36136 0.36136
0.43854
0.44938 0.52446 0.52446 0.59993
occupation numbers for kpt# 34
2.00000 2.00000 2.00000 2.00000 2.00000 0.05562 0.05562
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 35, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.1250 (reduced
coord)
0.06725 0.09436 0.14814 0.17482 0.30529 0.33123 0.38291
0.40865
0.47065 0.49580 0.54573 0.57058
occupation numbers for kpt# 35
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 36, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.1250 (reduced
coord)
0.08986 0.11686 0.11686 0.14371 0.32693 0.35283 0.35283
0.37866
0.49189 0.51701 0.51701 0.54201
occupation numbers for kpt# 36
2.00000 2.00000 2.00000 2.00000 2.00000 1.99122 1.99122
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 37, nband= 12, wtk= 0.00463, kpt= 0.2083 0.2083 0.2083 (reduced
coord)
-0.01032 0.17885 0.17885 0.17885 0.36174 0.36174 0.36174
0.44799
0.44799 0.44799 0.54036 0.59890
occupation numbers for kpt# 37
2.00000 2.00000 2.00000 2.00000 0.03766 0.03766 0.03766
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 38, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2083 0.2083 (reduced
coord)
0.00345 0.13911 0.19210 0.19210 0.32356 0.32356 0.37492
0.46055
0.46055 0.50291 0.51104 0.58297
occupation numbers for kpt# 38
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 39, nband= 12, wtk= 0.01389, kpt= 0.3750 0.2083 0.2083 (reduced
coord)
0.02175 0.10333 0.20967 0.20967 0.28916 0.28916 0.39224
0.46918
0.47707 0.47707 0.55382 0.55382
occupation numbers for kpt# 39
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 40, nband= 12, wtk= 0.01389, kpt= 0.4583 0.2083 0.2083 (reduced
coord)
0.04455 0.07177 0.23109 0.23109 0.25927 0.25927 0.41375
0.43942
0.49606 0.49606 0.52769 0.52769
occupation numbers for kpt# 40
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 41, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.2083 (reduced
coord)
0.01718 0.15249 0.15249 0.20527 0.28507 0.33664 0.33664
0.46525
0.47342 0.52339 0.52339 0.59526
occupation numbers for kpt# 41
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 42, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.2083 (reduced
coord)
0.03544 0.11682 0.17027 0.22236 0.25082 0.30217 0.35399
0.43133
0.49029 0.53835 0.56762 0.58909
occupation numbers for kpt# 42
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.97045
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 43, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.2083 (reduced
coord)
0.05818 0.08534 0.19236 0.21829 0.24614 0.27182 0.37560
0.40140
0.51094 0.53408 0.56434 0.58650
occupation numbers for kpt# 43
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 44, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.2083 (reduced
coord)
0.05365 0.13474 0.13474 0.21399 0.24174 0.31956 0.31956
0.39724
0.50729 0.57953 0.57953 0.60891
occupation numbers for kpt# 44
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 45, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.2083 (reduced
coord)
0.07631 0.10337 0.15705 0.18363 0.26310 0.28920 0.34124
0.36716
0.52816 0.55263 0.60127 0.62568
occupation numbers for kpt# 45
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00013
0.00000 0.00000 0.00000 0.00000
kpt# 46, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.2083 (reduced
coord)
0.09888 0.12583 0.12583 0.15263 0.28486 0.31095 0.31095
0.33697
0.54907 0.57361 0.57361 0.59806
occupation numbers for kpt# 46
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000
0.00000 0.00000 0.00000 0.00000
kpt# 47, nband= 12, wtk= 0.00463, kpt= 0.2917 0.2917 0.2917 (reduced
coord)
0.03089 0.16583 0.16583 0.16583 0.29810 0.29810 0.29810
0.42738
0.53625 0.53625 0.53625 0.63427
occupation numbers for kpt# 47
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 48, nband= 12, wtk= 0.01389, kpt= 0.3750 0.2917 0.2917 (reduced
coord)
0.04910 0.13027 0.18352 0.18352 0.26343 0.26343 0.31551
0.39326
0.55269 0.55269 0.60256 0.62346
occupation numbers for kpt# 48
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 49, nband= 12, wtk= 0.01389, kpt= 0.4583 0.2917 0.2917 (reduced
coord)
0.07179 0.09887 0.20516 0.20516 0.23326 0.23326 0.33722
0.36316
0.57180 0.57180 0.59985 0.59985
occupation numbers for kpt# 49
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00853
0.00000 0.00000 0.00000 0.00000
kpt# 50, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.2917 (reduced
coord)
0.06726 0.14814 0.14814 0.20077 0.22892 0.28085 0.28085
0.35897
0.56949 0.61782 0.61782 0.64010
occupation numbers for kpt# 50
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.52165
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Total charge density [el/Bohr^3]
, Maximum= 3.2123E-02 at reduced coord. 0.8500 0.8500 0.8750
,Next maximum= 3.2123E-02 at reduced coord. 0.1500 0.8500 0.8750
, Minimum= 2.3409E-05 at reduced coord. 0.0000 0.0000 0.0000
,Next minimum= 2.3409E-05 at reduced coord. 0.5000 0.5000 0.0000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.48855259493913E+00
Hartree energy = 1.73604226994273E-02
XC energy = -3.21952457296805E+00
Ewald energy = -1.08148507393380E+01
PspCore energy = -7.58891142679906E-01
Loc. psp. energy= 1.39151928390727E+00
NL psp energy= 1.60001171771849E+00
>>>>> Internal E= -8.29582243572170E+00
-kT*entropy = -1.08033113187991E-04
>>>>>>>>> Etotal= -8.29593046883488E+00
Other information on the energy :
Total energy(eV)= -2.25743748463336E+02 ; Band energy (Ha)=
2.3223145896E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.26295128E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.26295128E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.26295128E-07 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5484E-02
GPa]
- sigma(1 1)= 1.54841346E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.54841346E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.54841346E-02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4
==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
driver : getcell/=0, take acell and rprim from output of dataset with index
1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 7.6309437 0.0000000 0.0000000 G(1)= 0.1310454 0.0000000
0.0000000
R(2)= 0.0000000 7.6309437 0.0000000 G(2)= 0.0000000 0.1310454
0.0000000
R(3)= 0.0000000 0.0000000 7.6309437 G(3)= 0.0000000 0.0000000
0.1310454
Unit cell volume ucvol= 4.4435979E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 30.000 => boxcut(ratio)= 2.12596
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 13al.3.hgh
- pspatm: opening atomic psp file 13al.3.hgh
Goedecker pseudopotential for Al
13.00000 3.00000 70301 znucl, zion, pspdat
10 11 1 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc(1:1)= -7.5547613
for angular momentum l = 0 r(l) = 0.4874353
h11, h12, h13 = 6.9599383 -1.8888358 0.0000000
h22, h23 = 2.4384766 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.5621895
h11, h12, h13 = 1.8652986 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0132375 -0.0126507 0.0000000
k22, k23 = 0.0149685 0.0000000
k33 = 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm: epsatm= -7.02543141
--- l ekb(1:nproj) -->
0 0.719784 3.138644
1 0.000000 0.742672
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file Al_out_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 3470, make ikpt,npw=
1 3470
-P-0000 - newkpt: read input wf with ikpt,npw= 2 3502, make ikpt,npw=
2 3502
-P-0000 - newkpt: read input wf with ikpt,npw= 3 3498, make ikpt,npw=
3 3498
-P-0000 - newkpt: read input wf with ikpt,npw= 4 3492, make ikpt,npw=
4 3492
setup2: Arith. and geom. avg. npw (full set) are 3486.870 3486.861
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -8.2959275320959 -8.296E+00 3.045E-06 1.039E-07 0.000E+00
0.000E+00
ETOT 2 -8.2959275320960 -6.573E-14 2.249E-06 4.682E-09 0.000E+00
0.000E+00
ETOT 3 -8.2959275320957 3.002E-13 1.447E-06 1.804E-11 0.000E+00
0.000E+00
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.002E-13 < toldfe= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.35997856E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.35997856E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.35997856E-07 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 5.0507E-09; max= 1.4475E-06
0.0417 0.0417 0.0417 1 9.60443E-17 kpt; spin; max resid(k); each
band:
4.50E-18 9.59E-18 9.59E-18 9.59E-18 4.59E-17 4.59E-17 4.59E-17 5.68E-17
5.68E-17 5.68E-17 9.60E-17 9.58E-17
0.1250 0.0417 0.0417 1 5.78311E-17 kpt; spin; max resid(k); each
band:
4.46E-18 8.27E-18 1.23E-17 1.23E-17 2.23E-17 2.23E-17 1.03E-17 1.89E-17
1.89E-17 5.78E-17 3.30E-17 3.30E-17
0.2083 0.0417 0.0417 1 6.14227E-17 kpt; spin; max resid(k); each
band:
4.21E-18 6.76E-18 1.39E-17 1.39E-17 3.20E-17 3.20E-17 1.25E-17 1.75E-17
1.75E-17 4.10E-17 4.10E-17 6.14E-17
0.2917 0.0417 0.0417 1 7.47871E-17 kpt; spin; max resid(k); each
band:
4.03E-18 5.66E-18 1.46E-17 1.46E-17 3.57E-17 3.57E-17 1.83E-17 1.83E-17
4.42E-17 4.42E-17 1.70E-17 7.48E-17
0.3750 0.0417 0.0417 1 2.37734E-16 kpt; spin; max resid(k); each
band:
1.33E-17 4.89E-18 1.48E-17 1.48E-17 2.13E-17 2.13E-17 2.67E-17 2.67E-17
4.29E-17 4.29E-17 2.38E-16 9.00E-17
0.4583 0.0417 0.0417 1 5.65997E-16 kpt; spin; max resid(k); each
band:
1.53E-17 1.79E-17 1.43E-17 1.43E-17 1.46E-17 1.46E-17 2.51E-17 2.51E-17
6.09E-17 6.09E-17 6.28E-17 5.66E-16
0.1250 0.1250 0.0417 1 3.31114E-17 kpt; spin; max resid(k); each
band:
4.27E-18 1.44E-17 1.44E-17 1.09E-17 1.43E-17 2.14E-17 2.14E-17 2.20E-17
1.92E-17 1.92E-17 3.31E-17 3.31E-17
0.2083 0.1250 0.0417 1 8.38493E-13 kpt; spin; max resid(k); each
band:
4.10E-18 7.59E-18 1.84E-17 1.32E-17 2.78E-17 2.78E-17 2.51E-17 1.72E-17
1.79E-17 1.50E-16 4.10E-17 8.38E-13
0.2917 0.1250 0.0417 1 1.70196E-16 kpt; spin; max resid(k); each
band:
3.91E-18 6.40E-18 2.04E-17 1.42E-17 2.08E-17 2.76E-17 2.27E-17 2.23E-17
4.37E-17 1.70E-16 3.92E-17 3.90E-17
0.3750 0.1250 0.0417 1 1.15307E-16 kpt; spin; max resid(k); each
band:
1.33E-17 5.09E-18 2.15E-17 1.40E-17 1.96E-17 4.08E-17 1.46E-17 2.49E-17
3.70E-17 4.10E-17 2.04E-17 1.15E-16
0.4583 0.1250 0.0417 1 1.52163E-16 kpt; spin; max resid(k); each
band:
1.63E-17 1.92E-17 2.15E-17 1.96E-17 1.69E-17 1.57E-17 4.13E-17 2.49E-17
2.98E-17 4.07E-17 1.50E-16 1.52E-16
0.2083 0.2083 0.0417 1 4.06185E-17 kpt; spin; max resid(k); each
band:
3.95E-18 1.88E-17 1.88E-17 1.15E-17 1.24E-17 1.46E-17 2.11E-17 2.11E-17
2.15E-17 2.15E-17 4.06E-17 4.06E-17
0.2917 0.2083 0.0417 1 5.87745E-17 kpt; spin; max resid(k); each
band:
1.33E-17 1.83E-17 2.14E-17 1.12E-17 1.99E-17 5.88E-17 1.49E-17 2.42E-17
1.53E-17 3.91E-17 2.34E-17 3.76E-17
0.3750 0.2083 0.0417 1 1.34166E-13 kpt; spin; max resid(k); each
band:
1.37E-17 1.24E-17 2.28E-17 2.07E-17 1.67E-17 3.98E-17 1.55E-17 2.56E-17
3.16E-17 1.76E-17 1.70E-15 1.34E-13
0.4583 0.2083 0.0417 1 4.27708E-17 kpt; spin; max resid(k); each
band:
1.74E-17 2.07E-17 2.35E-17 2.33E-17 1.58E-17 1.57E-17 4.28E-17 4.22E-17
4.01E-17 1.65E-17 4.01E-17 1.82E-17
0.2917 0.2917 0.0417 1 3.30311E-17 kpt; spin; max resid(k); each
band:
1.35E-17 2.11E-17 2.11E-17 2.06E-17 1.33E-17 2.00E-17 1.58E-17 1.58E-17
2.77E-17 2.77E-17 3.30E-17 3.30E-17
0.3750 0.2917 0.0417 1 1.14341E-16 kpt; spin; max resid(k); each
band:
1.67E-17 1.77E-17 2.28E-17 2.23E-17 1.26E-17 2.19E-17 1.57E-17 1.39E-17
4.27E-17 1.14E-16 1.69E-17 3.95E-17
0.4583 0.2917 0.0417 1 1.01688E-08 kpt; spin; max resid(k); each
band:
1.91E-17 1.79E-17 2.37E-17 2.21E-17 1.25E-17 1.57E-17 1.11E-16 4.38E-17
1.40E-17 1.54E-17 4.53E-17 1.02E-08
0.3750 0.3750 0.0417 1 4.22565E-17 kpt; spin; max resid(k); each
band:
3.04E-17 2.00E-17 2.00E-17 2.25E-17 1.26E-17 2.31E-17 1.30E-17 1.30E-17
4.23E-17 4.23E-17 1.43E-17 2.88E-17
0.4583 0.3750 0.0417 1 1.37741E-16 kpt; spin; max resid(k); each
band:
1.92E-17 1.98E-17 2.14E-17 2.22E-17 1.27E-17 1.28E-17 2.44E-17 1.35E-17
1.38E-16 1.37E-17 3.04E-17 2.85E-17
0.4583 0.4583 0.0417 1 2.73659E-17 kpt; spin; max resid(k); each
band:
2.03E-17 2.10E-17 2.10E-17 2.17E-17 1.29E-17 1.32E-17 1.32E-17 1.34E-17
2.51E-17 2.68E-17 2.68E-17 2.74E-17
0.1250 0.1250 0.1250 1 9.72524E-17 kpt; spin; max resid(k); each
band:
4.18E-18 1.10E-17 1.10E-17 1.10E-17 1.52E-17 1.52E-17 1.52E-17 2.21E-17
2.21E-17 2.21E-17 9.73E-17 9.73E-17
0.2083 0.1250 0.1250 1 3.27982E-17 kpt; spin; max resid(k); each
band:
3.97E-18 1.01E-17 1.69E-17 1.69E-17 1.88E-17 1.88E-17 2.56E-17 2.56E-17
1.43E-17 2.23E-17 3.28E-17 3.28E-17
0.2917 0.1250 0.1250 1 2.05029E-16 kpt; spin; max resid(k); each
band:
1.35E-17 9.22E-18 1.98E-17 1.98E-17 1.96E-17 1.96E-17 3.38E-17 3.38E-17
1.91E-17 2.05E-16 3.93E-17 3.93E-17
0.3750 0.1250 0.1250 1 5.53733E-16 kpt; spin; max resid(k); each
band:
1.73E-17 7.57E-18 2.09E-17 2.09E-17 2.29E-17 2.29E-17 3.49E-17 3.49E-17
1.52E-16 4.11E-17 4.11E-17 5.54E-16
0.4583 0.1250 0.1250 1 3.69304E-17 kpt; spin; max resid(k); each
band:
1.89E-17 2.20E-17 1.94E-17 1.94E-17 2.47E-17 2.47E-17 2.56E-17 2.56E-17
3.69E-17 3.69E-17 1.89E-17 1.84E-17
0.2083 0.2083 0.1250 1 3.71188E-17 kpt; spin; max resid(k); each
band:
3.90E-18 1.70E-17 1.70E-17 1.28E-17 1.96E-17 1.77E-17 1.95E-17 1.95E-17
2.83E-17 2.83E-17 3.40E-17 3.71E-17
0.2917 0.2083 0.1250 1 5.87176E-17 kpt; spin; max resid(k); each
band:
1.77E-17 1.01E-17 2.07E-17 1.31E-17 2.23E-17 2.26E-17 2.07E-17 2.08E-17
3.20E-17 5.87E-17 3.95E-17 1.89E-17
0.3750 0.2083 0.1250 1 3.84320E-17 kpt; spin; max resid(k); each
band:
1.86E-17 8.68E-18 2.24E-17 1.82E-17 2.58E-17 2.33E-17 3.52E-17 1.73E-17
2.55E-17 3.84E-17 1.78E-17 3.84E-17
0.4583 0.2083 0.1250 1 4.02536E-17 kpt; spin; max resid(k); each
band:
2.06E-17 2.41E-17 2.29E-17 2.09E-17 2.44E-17 2.36E-17 3.60E-17 1.66E-17
2.67E-17 1.69E-17 3.73E-17 4.03E-17
0.2917 0.2917 0.1250 1 3.09159E-16 kpt; spin; max resid(k); each
band:
1.85E-17 1.36E-17 1.94E-17 1.27E-17 2.29E-17 2.23E-17 2.03E-17 2.13E-17
1.78E-17 3.09E-16 8.88E-17 3.80E-17
0.3750 0.2917 0.1250 1 2.39203E-16 kpt; spin; max resid(k); each
band:
2.00E-17 1.58E-17 2.24E-17 2.08E-17 1.50E-17 2.34E-17 1.56E-17 2.32E-17
1.69E-17 2.80E-17 3.78E-17 2.39E-16
0.4583 0.2917 0.1250 1 1.07519E-06 kpt; spin; max resid(k); each
band:
2.26E-17 1.56E-17 2.34E-17 2.23E-17 1.66E-17 2.31E-17 1.64E-17 1.61E-17
1.55E-16 3.67E-17 4.01E-17 1.08E-06
0.3750 0.3750 0.1250 1 5.65517E-07 kpt; spin; max resid(k); each
band:
2.22E-17 1.98E-17 2.19E-17 2.23E-17 1.52E-17 2.26E-17 1.61E-17 1.61E-17
2.33E-17 3.84E-17 7.78E-17 5.66E-07
0.4583 0.3750 0.1250 1 2.16956E-16 kpt; spin; max resid(k); each
band:
1.88E-17 1.94E-17 2.11E-17 2.20E-17 1.54E-17 1.56E-17 1.64E-17 1.69E-17
2.52E-17 1.86E-16 2.17E-16 2.92E-17
0.4583 0.4583 0.1250 1 2.72883E-17 kpt; spin; max resid(k); each
band:
2.00E-17 2.08E-17 2.08E-17 2.16E-17 1.58E-17 1.61E-17 1.61E-17 1.65E-17
2.52E-17 2.73E-17 2.73E-17 2.67E-17
0.2083 0.2083 0.2083 1 9.89138E-17 kpt; spin; max resid(k); each
band:
1.82E-17 1.24E-17 1.24E-17 1.24E-17 2.19E-17 2.19E-17 2.19E-17 2.20E-17
2.20E-17 2.20E-17 1.90E-17 9.89E-17
0.2917 0.2083 0.2083 1 2.13469E-16 kpt; spin; max resid(k); each
band:
1.88E-17 1.16E-17 1.44E-17 1.72E-17 2.38E-17 2.29E-17 2.23E-17 2.82E-17
2.93E-17 1.83E-17 2.13E-16 3.31E-17
0.3750 0.2083 0.2083 1 3.88377E-17 kpt; spin; max resid(k); each
band:
2.02E-17 1.01E-17 2.13E-17 2.13E-17 2.52E-17 2.52E-17 1.58E-17 1.73E-17
3.34E-17 3.34E-17 3.88E-17 3.88E-17
0.4583 0.2083 0.2083 1 3.86890E-17 kpt; spin; max resid(k); each
band:
2.26E-17 9.64E-18 2.04E-17 2.04E-17 2.61E-17 2.61E-17 1.60E-17 1.65E-17
2.67E-17 2.67E-17 3.87E-17 3.87E-17
0.2917 0.2917 0.2083 1 4.59157E-17 kpt; spin; max resid(k); each
band:
2.01E-17 1.50E-17 1.56E-17 1.37E-17 2.30E-17 2.34E-17 2.32E-17 1.74E-17
2.42E-17 4.59E-17 4.31E-17 3.36E-17
0.3750 0.2917 0.2083 1 1.82055E-16 kpt; spin; max resid(k); each
band:
2.20E-17 1.10E-17 2.14E-17 1.32E-17 2.21E-17 2.49E-17 2.09E-17 1.65E-17
1.82E-16 2.76E-17 3.82E-17 1.72E-16
0.4583 0.2917 0.2083 1 3.92230E-17 kpt; spin; max resid(k); each
band:
2.50E-17 1.04E-17 2.26E-17 2.11E-17 2.41E-17 2.48E-17 1.56E-17 1.59E-17
3.45E-17 2.81E-17 3.92E-17 3.90E-17
0.3750 0.3750 0.2083 1 2.54615E-16 kpt; spin; max resid(k); each
band:
2.45E-17 2.08E-17 1.87E-17 2.08E-17 1.49E-17 1.70E-17 2.25E-17 1.59E-17
2.61E-17 2.55E-16 6.48E-17 4.43E-17
0.4583 0.3750 0.2083 1 1.44747E-06 kpt; spin; max resid(k); each
band:
1.74E-17 1.84E-17 2.06E-17 2.16E-17 1.55E-17 1.59E-17 1.63E-17 1.68E-17
2.08E-16 6.85E-17 6.32E-17 1.45E-06
0.4583 0.4583 0.2083 1 2.37026E-16 kpt; spin; max resid(k); each
band:
1.93E-17 2.02E-17 2.02E-17 2.12E-17 1.59E-17 1.62E-17 1.62E-17 1.66E-17
2.82E-17 2.37E-16 2.37E-16 3.06E-17
0.2917 0.2917 0.2917 1 2.33077E-16 kpt; spin; max resid(k); each
band:
2.18E-17 1.32E-17 1.32E-17 1.32E-17 2.28E-17 2.28E-17 2.28E-17 1.65E-17
2.33E-16 2.33E-16 2.33E-16 1.95E-18
0.3750 0.2917 0.2917 1 2.31667E-16 kpt; spin; max resid(k); each
band:
2.41E-17 1.25E-17 1.70E-17 1.56E-17 2.31E-17 2.36E-17 2.24E-17 1.60E-17
2.32E-16 4.92E-17 8.70E-17 3.42E-17
0.4583 0.2917 0.2917 1 3.91874E-17 kpt; spin; max resid(k); each
band:
1.08E-17 1.12E-17 1.99E-17 1.99E-17 2.47E-17 2.47E-17 1.53E-17 1.56E-17
2.97E-17 2.97E-17 3.92E-17 3.92E-17
0.3750 0.3750 0.2917 1 7.26166E-16 kpt; spin; max resid(k); each
band:
2.69E-17 1.63E-17 1.50E-17 1.35E-17 2.14E-17 2.17E-17 2.24E-17 1.53E-17
3.91E-17 7.26E-16 1.45E-16 3.57E-17
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.01906074837643 2.01906074837643 0.00000000000000
3 2.01906074837643 0.00000000000000 2.01906074837643
4 0.00000000000000 2.01906074837643 2.01906074837643
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 7.630943720181 7.630943720181 7.630943720181 bohr
= 4.038121496753 4.038121496753 4.038121496753 angstroms
prteigrs : about to open file Al_out_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.35798 Average Vxc (hartree)=
-0.34345
Eigenvalues (hartree) for nkpt= 56 k points:
kpt# 1, nband= 12, wtk= 0.00463, kpt= 0.0417 0.0417 0.0417 (reduced
coord)
-0.05182 0.23877 0.23877 0.23877 0.31059 0.31059 0.31059
0.51711
0.51711 0.51711 0.56362 0.56362
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.01389, kpt= 0.1250 0.0417 0.0417 (reduced
coord)
-0.04720 0.19562 0.24307 0.24307 0.31498 0.31498 0.36168
0.47370
0.47370 0.52139 0.54111 0.54111
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.04010
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.01389, kpt= 0.2083 0.0417 0.0417 (reduced
coord)
-0.03796 0.15221 0.25167 0.25167 0.32370 0.32370 0.42096
0.43184
0.43184 0.50563 0.50563 0.52994
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.01389, kpt= 0.2917 0.0417 0.0417 (reduced
coord)
-0.02412 0.11223 0.26455 0.26455 0.33647 0.33647 0.39390
0.39390
0.47024 0.47024 0.48467 0.54277
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.01389, kpt= 0.3750 0.0417 0.0417 (reduced
coord)
-0.00573 0.07626 0.28167 0.28167 0.35032 0.35032 0.36272
0.36272
0.43791 0.43791 0.55139 0.56055
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 1.99937 1.99937 0.01360
0.01360
0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.01389, kpt= 0.4583 0.0417 0.0417 (reduced
coord)
0.01718 0.04454 0.30291 0.30291 0.32870 0.32870 0.37260
0.37260
0.41200 0.41200 0.58052 0.60577
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.01389, kpt= 0.1250 0.1250 0.0417 (reduced
coord)
-0.04258 0.20002 0.20002 0.24737 0.31931 0.36592 0.36592
0.43317
0.47800 0.47800 0.54518 0.54518
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 0.00047 0.00047
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.02778, kpt= 0.2083 0.1250 0.0417 (reduced
coord)
-0.03334 0.15666 0.20880 0.25595 0.32771 0.37426 0.39225
0.42497
0.43624 0.48663 0.50991 0.55072
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 9, nband= 12, wtk= 0.02778, kpt= 0.2917 0.1250 0.0417 (reduced
coord)
-0.01952 0.11671 0.22195 0.26881 0.33736 0.35763 0.38514
0.39961
0.47489 0.48734 0.50053 0.51703
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 1.18423 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 12, wtk= 0.02778, kpt= 0.3750 0.1250 0.0417 (reduced
coord)
-0.00114 0.08078 0.23941 0.28576 0.31690 0.36129 0.36291
0.40255
0.44423 0.48486 0.51566 0.55566
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 0.05966 0.01118
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 11, nband= 12, wtk= 0.02778, kpt= 0.4583 0.1250 0.0417 (reduced
coord)
0.02175 0.04909 0.26109 0.28659 0.30809 0.33335 0.38145
0.40294
0.43528 0.45646 0.53704 0.56239
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 12, nband= 12, wtk= 0.01389, kpt= 0.2083 0.2083 0.0417 (reduced
coord)
-0.02412 0.16555 0.16555 0.26451 0.33299 0.35444 0.43170
0.43170
0.44607 0.44607 0.51857 0.51857
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 2.00000 1.95313 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 13, nband= 12, wtk= 0.02778, kpt= 0.2917 0.2083 0.0417 (reduced
coord)
-0.01032 0.12568 0.17886 0.27718 0.30922 0.35324 0.40561
0.44467
0.45665 0.48523 0.49593 0.53251
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 2.00000 2.00000 1.98650 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 14, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2083 0.0417 (reduced
coord)
0.00803 0.08981 0.19654 0.27459 0.29535 0.36975 0.37180
0.44176
0.47182 0.47396 0.54101 0.54243
occupation numbers for kpt# 14
2.00000 2.00000 2.00000 2.00000 2.00000 0.00001 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 15, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2083 0.0417 (reduced
coord)
0.03088 0.05817 0.21853 0.24472 0.31636 0.34197 0.39107
0.41611
0.48882 0.49528 0.51298 0.52073
occupation numbers for kpt# 15
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 16, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.0417 (reduced
coord)
0.00345 0.13911 0.13911 0.27047 0.29109 0.36556 0.41874
0.41874
0.48860 0.48860 0.51693 0.51693
occupation numbers for kpt# 16
2.00000 2.00000 2.00000 2.00000 2.00000 0.00069 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 17, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.0417 (reduced
coord)
0.02175 0.10333 0.15695 0.23628 0.30782 0.38285 0.38472
0.43589
0.45895 0.50917 0.51241 0.53031
occupation numbers for kpt# 17
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 18, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.0417 (reduced
coord)
0.04455 0.07177 0.17916 0.20565 0.32919 0.35484 0.40444
0.43000
0.45722 0.48274 0.53070 0.55022
occupation numbers for kpt# 18
2.00000 2.00000 2.00000 2.00000 2.00000 1.92940 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 19, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.0417 (reduced
coord)
0.04000 0.12130 0.12130 0.20132 0.32491 0.40030 0.40185
0.40185
0.47682 0.47682 0.47854 0.55214
occupation numbers for kpt# 19
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 20, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.0417 (reduced
coord)
0.06272 0.08985 0.14368 0.17039 0.34631 0.37197 0.42192
0.42321
0.44753 0.44879 0.49823 0.52339
occupation numbers for kpt# 20
2.00000 2.00000 2.00000 2.00000 1.99999 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 21, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.0417 (reduced
coord)
0.08535 0.11236 0.11236 0.13924 0.36771 0.39335 0.39335
0.41897
0.44349 0.46901 0.46901 0.49436
occupation numbers for kpt# 21
2.00000 2.00000 2.00000 2.00000 0.00007 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 22, nband= 12, wtk= 0.00463, kpt= 0.1250 0.1250 0.1250 (reduced
coord)
-0.03796 0.20441 0.20441 0.20441 0.36998 0.36998 0.36998
0.43766
0.43766 0.43766 0.57537 0.57537
occupation numbers for kpt# 22
2.00000 2.00000 2.00000 2.00000 0.00001 0.00001 0.00001
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 23, nband= 12, wtk= 0.01389, kpt= 0.2083 0.1250 0.1250 (reduced
coord)
-0.02873 0.16111 0.21318 0.21318 0.37645 0.37645 0.39848
0.39848
0.42739 0.44794 0.55481 0.55481
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= 0.01389, kpt= 0.2917 0.1250 0.1250 (reduced
coord)
-0.01492 0.12120 0.22630 0.22630 0.35559 0.35559 0.39402
0.39402
0.45708 0.49463 0.52131 0.52131
occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 1.85142 1.85142 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 25, nband= 12, wtk= 0.01389, kpt= 0.3750 0.1250 0.1250 (reduced
coord)
0.00345 0.08530 0.24369 0.24369 0.32221 0.32221 0.40987
0.40987
0.47478 0.48947 0.48947 0.55099
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 26, nband= 12, wtk= 0.01389, kpt= 0.4583 0.1250 0.1250 (reduced
coord)
0.02632 0.05363 0.26493 0.26493 0.29270 0.29270 0.42848
0.42848
0.46291 0.46291 0.49615 0.52157
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 27, nband= 12, wtk= 0.01389, kpt= 0.2083 0.2083 0.1250 (reduced
coord)
-0.01952 0.16999 0.16999 0.22193 0.35206 0.39018 0.40253
0.40253
0.43993 0.43993 0.56301 0.56301
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 1.99609 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 28, nband= 12, wtk= 0.02778, kpt= 0.2917 0.2083 0.1250 (reduced
coord)
-0.00573 0.13016 0.18328 0.23497 0.31469 0.36514 0.40220
0.41625
0.45155 0.50235 0.52997 0.54366
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 0.00107 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 29, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2083 0.1250 (reduced
coord)
0.01261 0.09432 0.20093 0.25190 0.28085 0.33103 0.41907
0.43358
0.46615 0.49990 0.51012 0.54525
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 30, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2083 0.1250 (reduced
coord)
0.03544 0.06271 0.22285 0.24853 0.27555 0.30096 0.43991
0.45499
0.46285 0.48053 0.49506 0.51751
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 31, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.1250 (reduced
coord)
0.00803 0.14357 0.14357 0.24755 0.27675 0.37827 0.37827
0.41505
0.50617 0.51296 0.51296 0.54402
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 32, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.1250 (reduced
coord)
0.02632 0.10783 0.16140 0.24010 0.26687 0.34406 0.39556
0.43217
0.47243 0.50535 0.53612 0.55522
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 33, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.1250 (reduced
coord)
0.04910 0.07630 0.18357 0.20999 0.28801 0.31392 0.41704
0.44268
0.45337 0.47830 0.55463 0.57756
occupation numbers for kpt# 33
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 34, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.1250 (reduced
coord)
0.04455 0.12579 0.12579 0.20567 0.28368 0.36136 0.36136
0.43854
0.44938 0.52446 0.52446 0.59994
occupation numbers for kpt# 34
2.00000 2.00000 2.00000 2.00000 2.00000 0.05565 0.05565
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 35, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.1250 (reduced
coord)
0.06725 0.09436 0.14814 0.17482 0.30530 0.33123 0.38291
0.40865
0.47065 0.49580 0.54573 0.57058
occupation numbers for kpt# 35
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 36, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.1250 (reduced
coord)
0.08986 0.11686 0.11686 0.14371 0.32693 0.35283 0.35283
0.37866
0.49189 0.51701 0.51701 0.54201
occupation numbers for kpt# 36
2.00000 2.00000 2.00000 2.00000 2.00000 1.99122 1.99122
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 37, nband= 12, wtk= 0.00463, kpt= 0.2083 0.2083 0.2083 (reduced
coord)
-0.01032 0.17885 0.17885 0.17885 0.36174 0.36174 0.36174
0.44799
0.44799 0.44799 0.54036 0.59891
occupation numbers for kpt# 37
2.00000 2.00000 2.00000 2.00000 0.03767 0.03767 0.03767
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 38, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2083 0.2083 (reduced
coord)
0.00345 0.13911 0.19210 0.19210 0.32356 0.32356 0.37492
0.46055
0.46055 0.50291 0.51104 0.58297
occupation numbers for kpt# 38
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 39, nband= 12, wtk= 0.01389, kpt= 0.3750 0.2083 0.2083 (reduced
coord)
0.02175 0.10333 0.20967 0.20967 0.28916 0.28916 0.39224
0.46918
0.47707 0.47707 0.55382 0.55382
occupation numbers for kpt# 39
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 40, nband= 12, wtk= 0.01389, kpt= 0.4583 0.2083 0.2083 (reduced
coord)
0.04455 0.07177 0.23109 0.23109 0.25927 0.25927 0.41375
0.43942
0.49606 0.49606 0.52769 0.52769
occupation numbers for kpt# 40
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 41, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.2083 (reduced
coord)
0.01718 0.15249 0.15249 0.20527 0.28507 0.33664 0.33664
0.46525
0.47342 0.52339 0.52339 0.59526
occupation numbers for kpt# 41
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 42, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.2083 (reduced
coord)
0.03544 0.11682 0.17027 0.22236 0.25082 0.30217 0.35399
0.43133
0.49029 0.53836 0.56762 0.58909
occupation numbers for kpt# 42
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.97046
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 43, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.2083 (reduced
coord)
0.05818 0.08534 0.19236 0.21829 0.24614 0.27182 0.37560
0.40140
0.51094 0.53408 0.56434 0.58650
occupation numbers for kpt# 43
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 44, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.2083 (reduced
coord)
0.05365 0.13474 0.13474 0.21399 0.24174 0.31956 0.31956
0.39724
0.50729 0.57953 0.57953 0.60891
occupation numbers for kpt# 44
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 45, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.2083 (reduced
coord)
0.07631 0.10337 0.15705 0.18363 0.26310 0.28920 0.34124
0.36717
0.52816 0.55263 0.60127 0.62568
occupation numbers for kpt# 45
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00013
0.00000 0.00000 0.00000 0.00000
kpt# 46, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.2083 (reduced
coord)
0.09888 0.12583 0.12583 0.15263 0.28486 0.31095 0.31095
0.33697
0.54907 0.57361 0.57361 0.59806
occupation numbers for kpt# 46
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000
0.00000 0.00000 0.00000 0.00000
kpt# 47, nband= 12, wtk= 0.00463, kpt= 0.2917 0.2917 0.2917 (reduced
coord)
0.03089 0.16583 0.16583 0.16583 0.29810 0.29810 0.29810
0.42738
0.53625 0.53625 0.53625 0.63427
occupation numbers for kpt# 47
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 48, nband= 12, wtk= 0.01389, kpt= 0.3750 0.2917 0.2917 (reduced
coord)
0.04910 0.13027 0.18352 0.18352 0.26343 0.26343 0.31551
0.39326
0.55269 0.55269 0.60256 0.62346
occupation numbers for kpt# 48
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 49, nband= 12, wtk= 0.01389, kpt= 0.4583 0.2917 0.2917 (reduced
coord)
0.07179 0.09887 0.20516 0.20516 0.23326 0.23326 0.33722
0.36317
0.57180 0.57180 0.59985 0.59985
occupation numbers for kpt# 49
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00853
0.00000 0.00000 0.00000 0.00000
kpt# 50, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.2917 (reduced
coord)
0.06726 0.14814 0.14814 0.20077 0.22893 0.28085 0.28085
0.35897
0.56949 0.61782 0.61782 0.64010
occupation numbers for kpt# 50
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.52166
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Total charge density [el/Bohr^3]
, Maximum= 3.2125E-02 at reduced coord. 0.8500 0.8500 0.8750
,Next maximum= 3.2125E-02 at reduced coord. 0.1500 0.8500 0.8750
, Minimum= 2.3341E-05 at reduced coord. 0.0000 0.0000 0.0000
,Next minimum= 2.3341E-05 at reduced coord. 0.5000 0.5000 0.0000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.48852817712006E+00
Hartree energy = 1.73605100509058E-02
XC energy = -3.21952383952231E+00
Ewald energy = -1.08148507393380E+01
PspCore energy = -7.58891142679906E-01
Loc. psp. energy= 1.39153147146446E+00
NL psp energy= 1.60002606546685E+00
>>>>> Internal E= -8.29581949743798E+00
-kT*entropy = -1.08034657673734E-04
>>>>>>>>> Etotal= -8.29592753209565E+00
Other information on the energy :
Total energy(eV)= -2.25743668550597E+02 ; Band energy (Ha)=
2.3223168738E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.35997856E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.35997856E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.35997856E-07 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5770E-02
GPa]
- sigma(1 1)= 1.57695987E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.57695987E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.57695987E-02 sigma(2 1)= 0.00000000E+00
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.6309437202E+00 7.6309437202E+00 7.6309437202E+00 Bohr
amu 2.69815390E+01
diemac 1.00000000E+04
diemix 8.00000000E-01
dilatmx1 1.20000000E+00
dilatmx2 1.00000000E+00
dilatmx3 1.00000000E+00
dilatmx4 1.00000000E+00
ecut1 3.05000000E+01 Hartree
ecut2 3.05000000E+01 Hartree
ecut3 3.02500000E+01 Hartree
ecut4 3.00000000E+01 Hartree
ecutsm1 5.00000000E-01 Hartree
ecutsm2 0.00000000E+00 Hartree
ecutsm3 0.00000000E+00 Hartree
ecutsm4 0.00000000E+00 Hartree
etotal1 -8.2959307202E+00
etotal2 -8.2959333043E+00
etotal3 -8.2959304688E+00
etotal4 -8.2959275321E+00
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
getcell1 0
getcell2 1
getcell3 1
getcell4 1
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
ionmov1 2
ionmov2 0
ionmov3 0
ionmov4 0
ixc 11
jdtset 1 2 3 4
kpt 4.16666667E-02 4.16666667E-02 4.16666667E-02
1.25000000E-01 4.16666667E-02 4.16666667E-02
2.08333333E-01 4.16666667E-02 4.16666667E-02
2.91666667E-01 4.16666667E-02 4.16666667E-02
3.75000000E-01 4.16666667E-02 4.16666667E-02
4.58333333E-01 4.16666667E-02 4.16666667E-02
1.25000000E-01 1.25000000E-01 4.16666667E-02
2.08333333E-01 1.25000000E-01 4.16666667E-02
2.91666667E-01 1.25000000E-01 4.16666667E-02
3.75000000E-01 1.25000000E-01 4.16666667E-02
4.58333333E-01 1.25000000E-01 4.16666667E-02
2.08333333E-01 2.08333333E-01 4.16666667E-02
2.91666667E-01 2.08333333E-01 4.16666667E-02
3.75000000E-01 2.08333333E-01 4.16666667E-02
4.58333333E-01 2.08333333E-01 4.16666667E-02
2.91666667E-01 2.91666667E-01 4.16666667E-02
3.75000000E-01 2.91666667E-01 4.16666667E-02
4.58333333E-01 2.91666667E-01 4.16666667E-02
3.75000000E-01 3.75000000E-01 4.16666667E-02
4.58333333E-01 3.75000000E-01 4.16666667E-02
4.58333333E-01 4.58333333E-01 4.16666667E-02
1.25000000E-01 1.25000000E-01 1.25000000E-01
2.08333333E-01 1.25000000E-01 1.25000000E-01
2.91666667E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
4.58333333E-01 1.25000000E-01 1.25000000E-01
2.08333333E-01 2.08333333E-01 1.25000000E-01
2.91666667E-01 2.08333333E-01 1.25000000E-01
3.75000000E-01 2.08333333E-01 1.25000000E-01
4.58333333E-01 2.08333333E-01 1.25000000E-01
2.91666667E-01 2.91666667E-01 1.25000000E-01
3.75000000E-01 2.91666667E-01 1.25000000E-01
4.58333333E-01 2.91666667E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
4.58333333E-01 3.75000000E-01 1.25000000E-01
4.58333333E-01 4.58333333E-01 1.25000000E-01
2.08333333E-01 2.08333333E-01 2.08333333E-01
2.91666667E-01 2.08333333E-01 2.08333333E-01
3.75000000E-01 2.08333333E-01 2.08333333E-01
4.58333333E-01 2.08333333E-01 2.08333333E-01
2.91666667E-01 2.91666667E-01 2.08333333E-01
3.75000000E-01 2.91666667E-01 2.08333333E-01
4.58333333E-01 2.91666667E-01 2.08333333E-01
3.75000000E-01 3.75000000E-01 2.08333333E-01
4.58333333E-01 3.75000000E-01 2.08333333E-01
4.58333333E-01 4.58333333E-01 2.08333333E-01
2.91666667E-01 2.91666667E-01 2.91666667E-01
3.75000000E-01 2.91666667E-01 2.91666667E-01
4.58333333E-01 2.91666667E-01 2.91666667E-01
3.75000000E-01 3.75000000E-01 2.91666667E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 9.15715175E+01
kptopt 1
kptrlatt 12 0 0 0 12 0 0 0 12
P mkmem 4
natom 4
nband 12
ndtset 4
ngfft1 48 48 48
ngfft2 40 40 40
ngfft3 40 40 40
ngfft4 40 40 40
nkpt 56
nstep 50
nsym 192
ntime1 50
ntime2 0
ntime3 0
ntime4 0
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.040101 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.999371 1.999371
0.013595 0.013595 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000469
0.000469 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.184341
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.059632
0.011173 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.953125
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.986497
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000008
0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000686
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.929390
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.999991 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000072 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000007 0.000007
0.000007 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 1.851396 1.851396
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.996094 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.001074
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999999
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.055624
0.055624 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.991219
1.991219 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.037661 0.037661
0.037661 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.970449 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000127 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.008527 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.521677 0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.040095 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.999371 1.999371
0.013590 0.013590 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000469
0.000469 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.184376
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.059621
0.011170 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.953126
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.986501
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000008
0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000686
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.929385
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.999991 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000072 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000007 0.000007
0.000007 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 1.851390 1.851390
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.996094 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.001074
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999999
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.055614
0.055614 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.991218
1.991218 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.037668 0.037668
0.037668 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.970442 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000127 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.008526 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.521696 0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.040102 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.999371 1.999371
0.013596 0.013596 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000469
0.000469 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.184344
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.059638
0.011174 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.953123
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.986499
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000008
0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000686
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.929392
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.999991 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000072 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000007 0.000007
0.000007 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 1.851401 1.851401
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.996094 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.001074
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999999
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.055621
0.055621 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.991220
1.991220 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.037660 0.037660
0.037660 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.970449 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000127 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.008528 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.521645 0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.040100 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.999371 1.999371
0.013597 0.013597 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000469
0.000469 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.184227
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.059655
0.011178 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.953133
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.986503
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000008
0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000687
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.929405
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.999991 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000072 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000007 0.000007
0.000007 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 1.851421 1.851421
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.996095 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.001074
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999999
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.055647
0.055647 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.991221
1.991221 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.037671 0.037671
0.037671 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.970462 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000127 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.008528 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.521660 0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 3
optcell1 2
optcell2 0
optcell3 0
optcell4 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
strfact1 1.00000000E+03
strfact2 1.00000000E+02
strfact3 1.00000000E+02
strfact4 1.00000000E+02
strten1 -2.2036555111E-10 -2.2036554764E-10 -2.2036554547E-10
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 5.1584519668E-07 5.1584519667E-07 5.1584519668E-07
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 5.2629512777E-07 5.2629512777E-07 5.2629512777E-07
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 5.3599785562E-07 5.3599785563E-07 5.3599785563E-07
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
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 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0
0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0
0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0
0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0
0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0
0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0
1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0
-1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0
-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 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0
0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0
0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0
0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0
0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0
0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 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 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000
toldfe 1.00000000E-09 Hartree
tolmxf1 1.00000000E-06
tolmxf2 5.00000000E-05
tolmxf3 5.00000000E-05
tolmxf4 5.00000000E-05
tsmear 9.50044626E-04 Hartree
typat 1 1 1 1
wtk 0.00463 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.02778 0.02778 0.02778 0.02778 0.01389
0.02778 0.02778 0.02778 0.01389 0.02778 0.02778
0.01389 0.02778 0.01389 0.00463 0.01389 0.01389
0.01389 0.01389 0.01389 0.02778 0.02778 0.02778
0.01389 0.02778 0.02778 0.01389 0.02778 0.01389
0.00463 0.01389 0.01389 0.01389 0.01389 0.02778
0.02778 0.01389 0.02778 0.01389 0.00463 0.01389
0.01389 0.01389
outvar1 : prtvol=0, do not print more k-points.
xangst -1.1208038655E-16 -1.1208038655E-16 -1.1208038655E-16
2.0190607484E+00 2.0190607484E+00 -1.1208038655E-16
2.0190607484E+00 -1.1208038655E-16 2.0190607484E+00
-1.1208038655E-16 2.0190607484E+00 2.0190607484E+00
xcart -2.1180123544E-16 -2.1180123544E-16 -2.1180123544E-16
3.8154718601E+00 3.8154718601E+00 -2.1180123544E-16
3.8154718601E+00 -2.1180123544E-16 3.8154718601E+00
-2.1180123544E-16 3.8154718601E+00 3.8154718601E+00
xred -2.7755575616E-17 -2.7755575616E-17 -2.7755575616E-17
5.0000000000E-01 5.0000000000E-01 -2.7755575616E-17
5.0000000000E-01 -2.7755575616E-17 5.0000000000E-01
-2.7755575616E-17 5.0000000000E-01 5.0000000000E-01
znucl 13.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
-
- Proc. 0 individual time (sec): cpu= 84.4 wall= 84.4
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 15 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1182.0 wall= 1182.0
- [abinit-forum] ecutsm and stress, Emmanuel Arras, 04/07/2009
- Re: [abinit-forum] ecutsm and stress, Josef Zwanziger, 04/07/2009
- {Spam?} Re: [abinit-forum] ecutsm and stress, Emmanuel Arras, 04/07/2009
- Re: [abinit-forum] ecutsm and stress, Josef Zwanziger, 04/07/2009
Archive powered by MHonArc 2.6.15.