Dear Matthieu,
Strange: optcell 1 should have found the lowest energy, and I doubt there is
a local minimum.
These are actually the reasons for my previous post :) . I am sure that there are no local minima (the system is nonmagnetic, only one structural parameter is optimized). But, since optcell=1 equilibrates the structure not at the lowest total energy, i have written that "it looks that optcell=1 has found some artificial local minimum".
Is there a reason to use chkprim 0? It eliminates some uses of symmetry,
and could be messing up your angles or atomic positions during the
relaxation (checked this?), although the acell will remain identical.
I am a bit surprised that any CHECK if cell is primitive or not can change atomic positions or cell parameters. Nevertheless, the problem is hidden not in the chkprim variable - i have verified this.
Send your full output for the relaxation (or at least excerpts +
header and footer).
Please see below.
Further, did you set dilatmx and ecutsm in the same way in all cases
(ie relaxation and static calculations)? These change the PW basis and
can influence your total energy if you're not very tightly converged...
In the original post i have mentioned that cutoff energy and k-point set are converged. Therefore neither dilatmx nor ecutsm should not (and in fact do not) so dramatically affect equilibrium lattice constant. To be specific, the change in the equilibrium lattice constant due to these two parameters is less than 0.01%.
1.4 is much too large, for instance, and makes your effective pw cutoff
huge, but distorted by the kinetic energy smoothing function.
This point has been also breefly (probably, too breefly :)) mentioned in the original post: smaller values, e.g. 1.05, provide essentially the same results.
That the result could be different for Murnaghan vs optcell 1 is imaginable,
Could you please explain this point in more detail? I could understand minor differences (about fraction of percent), but do not see how one can accept ~1.5%.
but that the lowest energy structure was not found is bizarre.
Agree. I hope that input/output files given below can clarify it. I have included all your suggestions (regarding dilatmx, ecutsm and chkprim), although it (unfortunately) does not change the thing.
Matthieu
Thanks again,
Alexey
=============================================
Alexey Dick
Abteilung Computer-Gestütztes Material-Design
Max-Planck-Institut für Eisenvorschung GmbH
Max-Planck-Str. 1
40237 Düsseldorf, Germany
Tel: +49(211)6792-283
=============================================
################################
#### Murnagham fit approach ####
################################
input file <<<<<
#Definition of the unit cell
acell 3*8.05
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
#chkprim 0
#Definition of occupation numbers
occopt 3
tsmear 0.003675 # H
fband 3
#Definition of the atom types
ntypat 2
znucl 25 7
#Definition of the atoms
natom 2 # There is only one atom per cell
typat 1 2 # This atom is of type 1, that is, Aluminum
xred # This keyword indicate that the location of the atoms
# will follow, one triplet of number for each atom
0.00 0.00 0.00 # Triplet giving the REDUCED coordinate of atom 1.
0.50 0.50 0.50
#Definition of the planewave basis set
ecut 25.0
#Exchange-correlation functional
ixc 7
#Definition of the k-point grid
kptopt 1
ngkpt 7 7 7
nshiftk 1
shiftk 0.5 0.5 0.5
#Definition of the SCF procedure
nstep 100
toldfe 1.0d-6
#Definition of the structure optimization
optcell 0
ecutsm 0.5
ionmov 2
ntime 20
tolmxf 1.0d-5
dilatmx 1.05
Output of the SCF calculations <<<<
aLat(Bohr) total energy(H)
7.35 -3.2212485167E+01
7.45 -3.2218779803E+01
7.55 -3.2222216179E+01
7.65 -3.2223168459E+01
7.75 -3.2221961845E+01
7.85 -3.2218868176E+01
7.95 -3.2214101224E+01
8.05 -3.2207923495E+01
Murhaghan fit <<<<
7.64164 Bohr <-> -32.223172H
###################
#### Optcell=1 ####
###################
input file <<<<
#Definition of the unit cell
acell 3*7.60
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
#chkprim 0
#Definition of occupation numbers
occopt 3
tsmear 0.003675 # H
fband 3
#Definition of the atom types
ntypat 2
znucl 25 7
#Definition of the atoms
natom 2 # There is only one atom per cell
typat 1 2 # This atom is of type 1, that is, Aluminum
xred # This keyword indicate that the location of the atoms
# will follow, one triplet of number for each atom
0.00 0.00 0.00 # Triplet giving the REDUCED coordinate of atom 1.
0.50 0.50 0.50
#Definition of the planewave basis set
ecut 25.0
#Exchange-correlation functional
ixc 7
#Definition of the k-point grid
kptopt 1
ngkpt 7 7 7
nshiftk 1
shiftk 0.5 0.5 0.5
#Definition of the SCF procedure
nstep 100
toldfe 1.0d-8
#Definition of the structure optimization
optcell 1
ecutsm 0.5
ionmov 2
ntime 20
tolmxf 1.0d-5
dilatmx 1.05
output <<<<
Version 4.2.4 of ABINIT
(sequential version, prepared for a P6/Linux computer)
Copyright (C) 1998-2003 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/Infos/copyright 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/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.htm for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Mon 14 Mar 2005.
- input file -> input.in
- output file -> file.out
- root for input files -> file-i
- root for output files -> file-o
Symmetries : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 5 ixc = 7
lmnmax = 3 lnmax = 3 mband = 12 mffmem = 1
P mgfft = 27 mkmem = 44 mpssoang= 3 mpw = 767
mqgrid = 1201 natom = 2 nfft = 19683 nkpt = 44
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 3
================================================================================
P This job should need less than 12.352 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.181 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
amu 5.49380500E+01 1.40067400E+01
dilatmx 1.05000000E+00
ecut 2.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
ionmov 2
istwfk 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 9
ixc 7
kpt 7.14285714E-02 7.14285714E-02 7.14285714E-02
2.14285714E-01 7.14285714E-02 7.14285714E-02
3.57142857E-01 7.14285714E-02 7.14285714E-02
5.00000000E-01 7.14285714E-02 7.14285714E-02
-3.57142857E-01 7.14285714E-02 7.14285714E-02
-2.14285714E-01 7.14285714E-02 7.14285714E-02
-7.14285714E-02 7.14285714E-02 7.14285714E-02
2.14285714E-01 2.14285714E-01 7.14285714E-02
3.57142857E-01 2.14285714E-01 7.14285714E-02
5.00000000E-01 2.14285714E-01 7.14285714E-02
-3.57142857E-01 2.14285714E-01 7.14285714E-02
-2.14285714E-01 2.14285714E-01 7.14285714E-02
-7.14285714E-02 2.14285714E-01 7.14285714E-02
3.57142857E-01 3.57142857E-01 7.14285714E-02
5.00000000E-01 3.57142857E-01 7.14285714E-02
-3.57142857E-01 3.57142857E-01 7.14285714E-02
-2.14285714E-01 3.57142857E-01 7.14285714E-02
-7.14285714E-02 3.57142857E-01 7.14285714E-02
5.00000000E-01 5.00000000E-01 7.14285714E-02
-3.57142857E-01 5.00000000E-01 7.14285714E-02
-2.14285714E-01 5.00000000E-01 7.14285714E-02
-7.14285714E-02 5.00000000E-01 7.14285714E-02
-3.57142857E-01 -3.57142857E-01 7.14285714E-02
-2.14285714E-01 -3.57142857E-01 7.14285714E-02
-2.14285714E-01 -2.14285714E-01 7.14285714E-02
2.14285714E-01 2.14285714E-01 2.14285714E-01
3.57142857E-01 2.14285714E-01 2.14285714E-01
5.00000000E-01 2.14285714E-01 2.14285714E-01
-3.57142857E-01 2.14285714E-01 2.14285714E-01
-2.14285714E-01 2.14285714E-01 2.14285714E-01
3.57142857E-01 3.57142857E-01 2.14285714E-01
5.00000000E-01 3.57142857E-01 2.14285714E-01
-3.57142857E-01 3.57142857E-01 2.14285714E-01
-2.14285714E-01 3.57142857E-01 2.14285714E-01
5.00000000E-01 5.00000000E-01 2.14285714E-01
-3.57142857E-01 5.00000000E-01 2.14285714E-01
-2.14285714E-01 5.00000000E-01 2.14285714E-01
-3.57142857E-01 -3.57142857E-01 2.14285714E-01
3.57142857E-01 3.57142857E-01 3.57142857E-01
5.00000000E-01 3.57142857E-01 3.57142857E-01
-3.57142857E-01 3.57142857E-01 3.57142857E-01
5.00000000E-01 5.00000000E-01 3.57142857E-01
-3.57142857E-01 5.00000000E-01 3.57142857E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlen 3.76180808E+01
kptopt 1
kptrlatt 7 0 0 0 7 0 0 0 7
P mkmem 44
natom 2
nband 12
ngfft 27 27 27
nkpt 44
nstep 100
nsym 48
ntime 20
ntypat 2
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
occopt 3
optcell 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
toldfe 1.00000000E-08 Hartree
tolmxf 1.00000000E-05
tsmear 3.67500000E-03 Hartree
typat 1 2
wtk 0.00583 0.01749 0.01749 0.01749 0.01749 0.01749
0.01749 0.01749 0.03499 0.03499 0.03499 0.03499
0.03499 0.01749 0.03499 0.03499 0.03499 0.03499
0.01749 0.03499 0.03499 0.01749 0.01749 0.03499
0.01749 0.00583 0.01749 0.01749 0.01749 0.01749
0.01749 0.03499 0.03499 0.03499 0.01749 0.03499
0.01749 0.01749 0.00583 0.01749 0.01749 0.01749
0.01749 0.00292
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0108733915E+00 2.0108733915E+00 2.0108733915E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8000000000E+00 3.8000000000E+00 3.8000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 25.00000 7.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 27.563 => boxcut(ratio)= 2.05018
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/dick/abinit-Pseudopotentials/mn:eq:lda:tm:23t-24t-1.0e-23t:p1.02:ls.cpi
- pspatm: opening atomic psp file /home/dick/abinit-Pseudopotentials/mn:eq:lda:tm:23t-24t-1.0e-23t:p1.02:ls.cpi
Troullier-Martins psp for element Mn
25.00000 7.00000 940714 znucl, zion, pspdat
6 8 2 0 519 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
17.40397517138600 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 63.49383343
--- l ekb(1:nproj) -->
1 4.334222
2 -7.499314
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/dick/abinit-Pseudopotentials/n:ca:lda:tm:145t-145t-145t:p0.0:ld.cpi
- pspatm: opening atomic psp file /home/dick/abinit-Pseudopotentials/n:ca:lda:tm:145t-145t-145t:p0.0:ld.cpi
Troullier-Martins psp for element N
7.00000 5.00000 940714 znucl, zion, pspdat
6 8 2 2 467 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 3.09177938
--- l ekb(1:nproj) -->
0 3.301533
1 -2.292951
pspatm: atomic psp has been read and splines computed
7.99027354E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 743 for ikpt= 1
P newkpt: treating 12 bands with npw= 763 for ikpt= 2
P newkpt: treating 12 bands with npw= 765 for ikpt= 3
P newkpt: treating 12 bands with npw= 764 for ikpt= 4
P newkpt: treating 12 bands with npw= 761 for ikpt= 5
P newkpt: treating 12 bands with npw= 766 for ikpt= 6
P newkpt: treating 12 bands with npw= 761 for ikpt= 7
P newkpt: treating 12 bands with npw= 761 for ikpt= 8
P newkpt: treating 12 bands with npw= 762 for ikpt= 9
P newkpt: treating 12 bands with npw= 760 for ikpt= 10
P newkpt: treating 12 bands with npw= 759 for ikpt= 11
P newkpt: treating 12 bands with npw= 761 for ikpt= 12
P newkpt: treating 12 bands with npw= 765 for ikpt= 13
P newkpt: treating 12 bands with npw= 757 for ikpt= 14
P newkpt: treating 12 bands with npw= 756 for ikpt= 15
P newkpt: treating 12 bands with npw= 750 for ikpt= 16
P newkpt: treating 12 bands with npw= 757 for ikpt= 17
P newkpt: treating 12 bands with npw= 761 for ikpt= 18
P newkpt: treating 12 bands with npw= 759 for ikpt= 19
P newkpt: treating 12 bands with npw= 755 for ikpt= 20
P newkpt: treating 12 bands with npw= 755 for ikpt= 21
P newkpt: treating 12 bands with npw= 760 for ikpt= 22
P newkpt: treating 12 bands with npw= 761 for ikpt= 23
P newkpt: treating 12 bands with npw= 759 for ikpt= 24
P newkpt: treating 12 bands with npw= 755 for ikpt= 25
P newkpt: treating 12 bands with npw= 763 for ikpt= 26
P newkpt: treating 12 bands with npw= 763 for ikpt= 27
P newkpt: treating 12 bands with npw= 763 for ikpt= 28
P newkpt: treating 12 bands with npw= 763 for ikpt= 29
P newkpt: treating 12 bands with npw= 760 for ikpt= 30
P newkpt: treating 12 bands with npw= 767 for ikpt= 31
P newkpt: treating 12 bands with npw= 759 for ikpt= 32
P newkpt: treating 12 bands with npw= 753 for ikpt= 33
P newkpt: treating 12 bands with npw= 753 for ikpt= 34
P newkpt: treating 12 bands with npw= 760 for ikpt= 35
P newkpt: treating 12 bands with npw= 754 for ikpt= 36
P newkpt: treating 12 bands with npw= 750 for ikpt= 37
P newkpt: treating 12 bands with npw= 748 for ikpt= 38
P newkpt: treating 12 bands with npw= 763 for ikpt= 39
P newkpt: treating 12 bands with npw= 763 for ikpt= 40
P newkpt: treating 12 bands with npw= 751 for ikpt= 41
P newkpt: treating 12 bands with npw= 759 for ikpt= 42
P newkpt: treating 12 bands with npw= 754 for ikpt= 43
P newkpt: treating 12 bands with npw= 377 for ikpt= 44
setup2: Arith. and geom. avg. npw (full set) are 758.379 758.365
================================================================================
BROYDEN STEP NUMBER 0 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -27.137741723132 -2.714E+01 5.844E-01 1.158E+04 0.000E+00 0.000E+00
ETOT 2 -24.828805743344 2.309E+00 1.060E-01 2.441E+04 0.000E+00 0.000E+00
ETOT 3 -31.035040624181 -6.206E+00 2.025E-01 2.750E+03 0.000E+00 0.000E+00
ETOT 4 -31.981091231966 -9.461E-01 1.262E-01 5.286E+02 0.000E+00 0.000E+00
ETOT 5 -31.868882984584 1.122E-01 2.399E-02 8.591E+02 0.000E+00 0.000E+00
ETOT 6 -32.121778710562 -2.529E-01 2.678E-03 2.554E+02 0.000E+00 0.000E+00
ETOT 7 -32.124216555318 -2.438E-03 1.336E-02 2.199E+02 0.000E+00 0.000E+00
ETOT 8 -32.222792783964 -9.858E-02 1.510E-03 1.035E+00 0.000E+00 0.000E+00
ETOT 9 -32.222629419501 1.634E-04 6.503E-04 8.567E-01 0.000E+00 0.000E+00
ETOT 10 -32.222908563199 -2.791E-04 6.349E-04 5.626E-01 0.000E+00 0.000E+00
ETOT 11 -32.222956459726 -4.790E-05 1.185E-04 1.488E-01 0.000E+00 0.000E+00
ETOT 12 -32.222973051362 -1.659E-05 9.287E-05 1.825E-02 0.000E+00 0.000E+00
ETOT 13 -32.222974674742 -1.623E-06 8.479E-05 1.161E-02 0.000E+00 0.000E+00
ETOT 14 -32.222976052815 -1.378E-06 6.572E-05 5.632E-03 0.000E+00 0.000E+00
ETOT 15 -32.222977990580 -1.938E-06 6.035E-05 6.475E-05 0.000E+00 0.000E+00
ETOT 16 -32.222977979660 1.092E-08 4.723E-05 6.113E-05 0.000E+00 0.000E+00
ETOT 17 -32.222977966241 1.342E-08 4.281E-05 8.547E-05 0.000E+00 0.000E+00
ETOT 18 -32.222977999486 -3.324E-08 3.300E-05 6.688E-06 0.000E+00 0.000E+00
ETOT 19 -32.222977999770 -2.838E-10 2.968E-05 2.460E-06 0.000E+00 0.000E+00
ETOT 20 -32.222977999912 -1.424E-10 2.282E-05 2.310E-06 0.000E+00 0.000E+00
At SCF step 20, etot is converged :
for the second time, diff in etot= 1.424E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr3)
sigma(1 1)= 4.13440003E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.13440003E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.13440003E-04 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00
rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
ucvol= 1.0974400000E+02 Bohr3
lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.80000000000000E+00 3.80000000000000E+00 3.80000000000000E+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
At the end of Broyden step 0, total energy= -3.22229779999122E+01 Ha.
BROYDEN STEP NUMBER 1 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -32.219883133069 -3.222E+01 9.394E-03 3.333E+00 0.000E+00 0.000E+00
ETOT 2 -32.220602191383 -7.191E-04 4.735E-05 1.174E+00 0.000E+00 0.000E+00
ETOT 3 -32.220720354781 -1.182E-04 2.098E-05 1.017E+00 0.000E+00 0.000E+00
ETOT 4 -32.220899240979 -1.789E-04 4.828E-05 3.690E-01 0.000E+00 0.000E+00
ETOT 5 -32.221030188574 -1.309E-04 4.709E-06 2.672E-02 0.000E+00 0.000E+00
ETOT 6 -32.221032622351 -2.434E-06 7.304E-06 8.233E-03 0.000E+00 0.000E+00
ETOT 7 -32.221033592427 -9.701E-07 1.704E-06 7.977E-05 0.000E+00 0.000E+00
ETOT 8 -32.221033614340 -2.191E-08 4.246E-06 3.968E-05 0.000E+00 0.000E+00
ETOT 9 -32.221033618255 -3.915E-09 1.222E-06 1.486E-05 0.000E+00 0.000E+00
ETOT 10 -32.221033619932 -1.677E-09 2.540E-06 1.185E-06 0.000E+00 0.000E+00
At SCF step 10, etot is converged :
for the second time, diff in etot= 1.677E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr3)
sigma(1 1)= -1.38780726E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.38780726E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.38780726E-04 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5057356793E+00 7.5057356793E+00 7.5057356793E+00
rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
ucvol= 1.0571090907E+02 Bohr3
lengths= 5.3073565966E+00 5.3073565966E+00 5.3073565966E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.75286783962928E+00 3.75286783962928E+00 3.75286783962928E+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
At the end of Broyden step 1, total energy= -3.22210336199318E+01 Ha.
BROYDEN STEP NUMBER 2 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -32.221652475550 -3.222E+01 9.440E-06 2.069E-01 0.000E+00 0.000E+00
ETOT 2 -32.221704006701 -5.153E-05 1.951E-06 6.222E-02 0.000E+00 0.000E+00
ETOT 3 -32.221705215920 -1.209E-06 7.405E-07 6.238E-02 0.000E+00 0.000E+00
ETOT 4 -32.221718486142 -1.327E-05 1.804E-06 1.875E-02 0.000E+00 0.000E+00
ETOT 5 -32.221724320876 -5.835E-06 2.634E-07 1.644E-03 0.000E+00 0.000E+00
ETOT 6 -32.221724464059 -1.432E-07 7.719E-07 5.893E-04 0.000E+00 0.000E+00
ETOT 7 -32.221724528221 -6.416E-08 1.492E-07 2.324E-05 0.000E+00 0.000E+00
ETOT 8 -32.221724533925 -5.703E-09 6.565E-07 8.613E-06 0.000E+00 0.000E+00
ETOT 9 -32.221724535201 -1.276E-09 1.207E-07 2.703E-06 0.000E+00 0.000E+00
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.276E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr3)
sigma(1 1)= 2.75030091E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.75030091E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.75030091E-05 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5287677243E+00 7.5287677243E+00 7.5287677243E+00
rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
ucvol= 1.0668704947E+02 Bohr3
lengths= 5.3236427118E+00 5.3236427118E+00 5.3236427118E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.76438386214759E+00 3.76438386214759E+00 3.76438386214759E+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
At the end of Broyden step 2, total energy= -3.22217245352010E+01 Ha.
BROYDEN STEP NUMBER 3 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -32.221619631101 -3.222E+01 7.544E-07 5.822E-03 0.000E+00 0.000E+00
ETOT 2 -32.221621107839 -1.477E-06 4.676E-07 1.744E-03 0.000E+00 0.000E+00
ETOT 3 -32.221621490512 -3.827E-07 1.081E-07 5.352E-04 0.000E+00 0.000E+00
ETOT 4 -32.221621656392 -1.659E-07 4.040E-07 4.566E-05 0.000E+00 0.000E+00
ETOT 5 -32.221621660159 -3.767E-09 7.305E-08 1.780E-05 0.000E+00 0.000E+00
ETOT 6 -32.221621662231 -2.072E-09 3.044E-07 3.476E-07 0.000E+00 0.000E+00
At SCF step 6, etot is converged :
for the second time, diff in etot= 2.072E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr3)
sigma(1 1)= 2.07651869E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.07651869E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.07651869E-06 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5249289547E+00 7.5249289547E+00 7.5249289547E+00
rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
ucvol= 1.0652393982E+02 Bohr3
lengths= 5.3209282918E+00 5.3209282918E+00 5.3209282918E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.76246447733517E+00 3.76246447733517E+00 3.76246447733517E+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
At the end of Broyden step 3, total energy= -3.22216216622312E+01 Ha.
BROYDEN STEP NUMBER 4 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -32.221613038909 -3.222E+01 6.206E-07 4.940E-05 0.000E+00 0.000E+00
ETOT 2 -32.221613050323 -1.141E-08 2.739E-07 1.933E-05 0.000E+00 0.000E+00
ETOT 3 -32.221613053277 -2.954E-09 6.193E-08 1.363E-05 0.000E+00 0.000E+00
ETOT 4 -32.221613056417 -3.140E-09 1.704E-07 3.442E-06 0.000E+00 0.000E+00
At SCF step 4, etot is converged :
for the second time, diff in etot= 3.140E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr3)
sigma(1 1)= -5.81720858E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.81720858E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.81720858E-07 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5246159702E+00 7.5246159702E+00 7.5246159702E+00
rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
ucvol= 1.0651064842E+02 Bohr3
lengths= 5.3207069784E+00 5.3207069784E+00 5.3207069784E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.76230798510760E+00 3.76230798510760E+00 3.76230798510760E+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
At the end of Broyden step 4, total energy= -3.22216130564174E+01 Ha.
BROYDEN STEP NUMBER 5 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -32.221614934481 -3.222E+01 1.417E-07 2.007E-05 0.000E+00 0.000E+00
ETOT 2 -32.221614938549 -4.068E-09 1.013E-07 1.086E-05 0.000E+00 0.000E+00
ETOT 3 -32.221614942348 -3.800E-09 1.957E-08 2.047E-06 0.000E+00 0.000E+00
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.800E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr3)
sigma(1 1)= 9.27363395E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.27363395E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.27363395E-07 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5246844561E+00 7.5246844561E+00 7.5246844561E+00
rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
ucvol= 1.0651355669E+02 Bohr3
lengths= 5.3207554052E+00 5.3207554052E+00 5.3207554052E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.76234222804098E+00 3.76234222804098E+00 3.76234222804098E+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
At the end of Broyden step 5, total energy= -3.22216149423482E+01 Ha.
BROYDEN STEP NUMBER 6 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -32.221613783377 -3.222E+01 3.101E-08 3.002E-06 0.000E+00 0.000E+00
ETOT 2 -32.221613784202 -8.247E-10 1.444E-08 6.354E-07 0.000E+00 0.000E+00
ETOT 3 -32.221613784211 -9.322E-12 5.795E-08 5.887E-07 0.000E+00 0.000E+00
At SCF step 3, etot is converged :
for the second time, diff in etot= 9.322E-12 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr3)
sigma(1 1)= -2.03094089E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.03094089E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.03094089E-07 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5246423697E+00 7.5246423697E+00 7.5246423697E+00
rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
ucvol= 1.0651176947E+02 Bohr3
lengths= 5.3207256456E+00 5.3207256456E+00 5.3207256456E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.76232118483075E+00 3.76232118483075E+00 3.76232118483075E+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
At the end of Broyden step 6, total energy= -3.22216137842109E+01 Ha.
BROYDEN STEP NUMBER 7 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -32.221613990222 -3.222E+01 4.419E-08 5.525E-06 0.000E+00 0.000E+00
ETOT 2 -32.221613991233 -1.010E-09 3.515E-08 3.273E-06 0.000E+00 0.000E+00
ETOT 3 -32.221613992580 -1.347E-09 6.317E-09 1.157E-07 0.000E+00 0.000E+00
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.347E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr3)
sigma(1 1)= 2.34853734E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.34853734E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.34853734E-07 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5246499307E+00 7.5246499307E+00 7.5246499307E+00
rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
ucvol= 1.0651209055E+02 Bohr3
lengths= 5.3207309920E+00 5.3207309920E+00 5.3207309920E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.76232496532921E+00 3.76232496532921E+00 3.76232496532921E+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
At the end of Broyden step 7, total energy= -3.22216139925797E+01 Ha.
BROYDEN STEP NUMBER 8 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -32.221613880948 -3.222E+01 5.301E-09 8.976E-08 0.000E+00 0.000E+00
ETOT 2 -32.221613880975 -2.674E-11 4.149E-09 1.692E-08 0.000E+00 0.000E+00
ETOT 3 -32.221613880976 -1.513E-12 1.830E-08 1.050E-08 0.000E+00 0.000E+00
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.513E-12 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr3)
sigma(1 1)= 2.06211508E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.06211508E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.06211508E-08 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5246458760E+00 7.5246458760E+00 7.5246458760E+00
rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
ucvol= 1.0651191837E+02 Bohr3
lengths= 5.3207281249E+00 5.3207281249E+00 5.3207281249E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.76232293799770E+00 3.76232293799770E+00 3.76232293799770E+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
At the end of Broyden step 8, total energy= -3.22216138809762E+01 Ha.
At Broyd/MD step 8, gradients are converged :
max grad (force/stress) = 2.0621E-06 < tolmxf= 1.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.4757E-11; max= 1.8298E-08
0.0714 0.0714 0.0714 1 3.98757E-11 kpt; spin; max resid(k); each band:
4.38E-14 4.21E-14 6.51E-15 6.51E-15 1.91E-15 1.91E-15 2.76E-14 7.24E-15
7.24E-15 4.50E-14 2.02E-14 3.99E-11
0.2143 0.0714 0.0714 1 5.48469E-14 kpt; spin; max resid(k); each band:
4.25E-14 2.27E-14 7.75E-15 2.99E-14 7.96E-16 2.73E-14 2.53E-14 1.05E-14
8.57E-15 4.74E-14 5.48E-14 3.67E-14
0.3571 0.0714 0.0714 1 6.25494E-14 kpt; spin; max resid(k); each band:
3.67E-14 3.86E-14 9.78E-15 1.82E-14 2.58E-15 1.98E-14 2.30E-14 1.52E-14
1.02E-14 5.21E-14 6.25E-14 2.52E-14
0.5000 0.0714 0.0714 1 4.94261E-14 kpt; spin; max resid(k); each band:
2.45E-14 4.94E-14 9.81E-15 1.35E-14 2.03E-15 4.10E-15 8.75E-15 2.11E-14
9.97E-15 3.44E-14 4.85E-14 1.44E-14
-0.3571 0.0714 0.0714 1 5.12281E-14 kpt; spin; max resid(k); each band:
2.86E-14 4.70E-14 1.37E-14 9.61E-15 1.15E-14 2.71E-15 1.27E-14 1.40E-14
1.83E-14 4.28E-14 5.12E-14 1.42E-14
-0.2143 0.0714 0.0714 1 6.29186E-14 kpt; spin; max resid(k); each band:
3.92E-14 3.42E-14 2.04E-14 8.33E-15 2.48E-14 4.16E-15 2.59E-14 8.64E-15
1.57E-14 5.30E-14 6.29E-14 2.51E-14
-0.0714 0.0714 0.0714 1 1.82978E-08 kpt; spin; max resid(k); each band:
4.32E-14 1.25E-14 3.17E-14 5.81E-15 2.92E-14 1.95E-15 2.10E-14 6.34E-15
1.32E-14 4.60E-14 4.27E-14 1.83E-08
0.2143 0.2143 0.0714 1 6.33301E-14 kpt; spin; max resid(k); each band:
4.11E-14 1.88E-14 3.21E-14 6.00E-15 3.99E-14 2.42E-15 1.13E-14 5.69E-15
2.59E-14 4.99E-14 6.33E-14 2.19E-14
0.3571 0.2143 0.0714 1 5.56222E-14 kpt; spin; max resid(k); each band:
3.56E-14 2.48E-14 3.78E-14 2.50E-14 2.16E-14 5.70E-15 1.13E-14 1.06E-14
2.43E-14 5.38E-14 5.56E-14 3.23E-14
0.5000 0.2143 0.0714 1 6.01231E-14 kpt; spin; max resid(k); each band:
2.37E-14 4.53E-14 3.11E-14 1.53E-14 1.95E-14 2.33E-15 9.60E-15 1.65E-14
2.66E-14 5.03E-14 2.86E-14 6.01E-14
-0.3571 0.2143 0.0714 1 6.19680E-14 kpt; spin; max resid(k); each band:
2.00E-14 4.86E-14 3.00E-14 1.42E-14 8.14E-15 5.03E-15 1.30E-14 2.27E-14
2.06E-14 4.34E-14 3.00E-14 6.20E-14
-0.2143 0.2143 0.0714 1 6.48309E-14 kpt; spin; max resid(k); each band:
3.29E-14 2.58E-14 2.45E-14 3.99E-14 6.99E-15 6.04E-15 1.32E-14 1.71E-14
1.57E-14 5.15E-14 6.48E-14 2.88E-14
-0.0714 0.2143 0.0714 1 6.35740E-14 kpt; spin; max resid(k); each band:
4.01E-14 1.92E-14 2.11E-14 3.35E-14 1.23E-14 1.37E-14 1.92E-14 1.14E-14
1.52E-14 5.13E-14 6.36E-14 2.75E-14
0.3571 0.3571 0.0714 1 9.02893E-14 kpt; spin; max resid(k); each band:
2.84E-14 3.87E-14 5.00E-14 6.41E-15 4.71E-14 2.64E-15 4.49E-15 4.86E-15
2.71E-14 4.17E-14 2.51E-14 9.03E-14
0.5000 0.3571 0.0714 1 8.37160E-14 kpt; spin; max resid(k); each band:
1.69E-14 4.41E-14 5.83E-14 1.68E-14 2.80E-14 2.53E-15 3.53E-15 1.08E-14
1.95E-14 2.46E-14 4.67E-14 8.37E-14
-0.3571 0.3571 0.0714 1 6.23059E-14 kpt; spin; max resid(k); each band:
1.03E-14 5.33E-14 4.89E-14 1.56E-14 2.17E-14 2.63E-15 5.10E-15 1.41E-14
2.18E-14 3.74E-14 4.84E-14 6.23E-14
-0.2143 0.3571 0.0714 1 5.73577E-14 kpt; spin; max resid(k); each band:
2.02E-14 3.68E-14 5.06E-14 1.44E-14 4.46E-15 6.79E-15 1.03E-14 2.13E-14
2.04E-14 4.45E-14 5.74E-14 3.47E-14
-0.0714 0.3571 0.0714 1 5.82710E-14 kpt; spin; max resid(k); each band:
3.16E-14 4.01E-14 2.03E-14 1.70E-14 1.43E-14 7.01E-15 1.41E-14 1.61E-14
1.67E-14 5.00E-14 5.83E-14 2.43E-14
0.5000 0.5000 0.0714 1 1.02233E-13 kpt; spin; max resid(k); each band:
9.77E-15 5.25E-14 6.93E-14 5.14E-15 3.85E-14 4.67E-15 1.09E-15 8.41E-16
4.76E-15 1.13E-14 5.29E-14 1.02E-13
-0.3571 0.5000 0.0714 1 8.75303E-14 kpt; spin; max resid(k); each band:
8.89E-15 5.23E-14 6.22E-14 1.62E-14 2.79E-14 1.69E-15 1.55E-15 1.10E-14
1.06E-14 1.72E-14 5.33E-14 8.75E-14
-0.2143 0.5000 0.0714 1 6.70127E-14 kpt; spin; max resid(k); each band:
1.53E-14 5.22E-14 3.90E-14 1.55E-14 2.13E-14 2.63E-15 8.37E-15 1.50E-14
2.70E-14 4.82E-14 2.87E-14 6.70E-14
-0.0714 0.5000 0.0714 1 5.47237E-14 kpt; spin; max resid(k); each band:
2.10E-14 5.16E-14 1.81E-14 1.16E-14 7.02E-15 1.60E-15 9.97E-15 2.68E-14
1.67E-14 4.00E-14 3.06E-14 5.47E-14
-0.3571 -0.3571 0.0714 1 9.82993E-14 kpt; spin; max resid(k); each band:
1.76E-14 4.76E-14 6.18E-14 5.89E-15 4.29E-14 3.32E-15 2.48E-15 3.50E-15
1.53E-14 1.82E-14 4.95E-14 9.83E-14
-0.2143 -0.3571 0.0714 1 7.58515E-14 kpt; spin; max resid(k); each band:
2.75E-14 3.39E-14 5.06E-14 1.83E-14 2.62E-14 3.59E-15 6.22E-15 1.02E-14
2.67E-14 4.81E-14 1.95E-14 7.59E-14
-0.2143 -0.2143 0.0714 1 6.26890E-14 kpt; spin; max resid(k); each band:
3.67E-14 2.87E-14 3.91E-14 6.35E-15 4.63E-14 2.34E-15 7.46E-15 5.45E-15
3.10E-14 5.10E-14 3.07E-14 6.27E-14
0.2143 0.2143 0.2143 1 6.05877E-14 kpt; spin; max resid(k); each band:
4.14E-14 3.62E-14 7.87E-15 8.08E-15 2.52E-14 7.77E-15 3.43E-14 8.96E-15
1.08E-14 4.85E-14 6.06E-14 3.31E-14
0.3571 0.2143 0.2143 1 6.44063E-14 kpt; spin; max resid(k); each band:
3.78E-14 2.46E-14 9.42E-15 4.45E-14 1.04E-15 1.45E-14 1.93E-14 1.62E-14
1.00E-14 5.23E-14 6.44E-14 3.01E-14
0.5000 0.2143 0.2143 1 6.06000E-14 kpt; spin; max resid(k); each band:
2.78E-14 3.22E-14 4.98E-14 1.07E-14 9.64E-16 4.38E-15 1.29E-14 2.15E-14
1.12E-14 4.30E-14 6.06E-14 3.49E-14
-0.3571 0.2143 0.2143 1 6.23728E-14 kpt; spin; max resid(k); each band:
1.68E-14 5.26E-14 3.42E-14 1.16E-14 1.59E-14 7.75E-16 1.18E-14 2.56E-14
1.73E-14 4.44E-14 2.85E-14 6.24E-14
-0.2143 0.2143 0.2143 1 6.85900E-14 kpt; spin; max resid(k); each band:
2.62E-14 4.28E-14 4.13E-14 1.03E-14 3.03E-14 2.85E-15 7.58E-15 1.17E-14
2.78E-14 5.31E-14 2.17E-14 6.86E-14
0.3571 0.3571 0.2143 1 5.58120E-14 kpt; spin; max resid(k); each band:
3.45E-14 3.63E-14 3.27E-14 9.23E-15 2.80E-14 4.50E-15 1.43E-14 9.84E-15
2.36E-14 5.58E-14 5.27E-14 3.17E-14
0.5000 0.3571 0.2143 1 6.21994E-14 kpt; spin; max resid(k); each band:
2.50E-14 3.04E-14 4.79E-14 2.35E-14 1.33E-14 2.33E-15 8.62E-15 1.67E-14
2.50E-14 5.24E-14 2.94E-14 6.22E-14
-0.3571 0.3571 0.2143 1 6.27877E-14 kpt; spin; max resid(k); each band:
1.18E-14 4.40E-14 5.03E-14 2.07E-14 8.25E-15 1.16E-14 6.12E-15 1.60E-14
2.85E-14 5.30E-14 3.32E-14 6.28E-14
-0.2143 0.3571 0.2143 1 7.11649E-14 kpt; spin; max resid(k); each band:
1.49E-14 3.95E-14 5.36E-14 2.35E-14 1.70E-14 3.76E-15 5.21E-15 1.53E-14
2.65E-14 4.49E-14 3.66E-14 7.12E-14
0.5000 0.5000 0.2143 1 7.49090E-14 kpt; spin; max resid(k); each band:
1.63E-14 5.00E-14 4.85E-14 1.12E-14 3.06E-14 1.39E-15 5.52E-15 1.32E-14
2.14E-14 3.36E-14 3.90E-14 7.49E-14
-0.3571 0.5000 0.2143 1 7.34363E-14 kpt; spin; max resid(k); each band:
6.60E-15 5.22E-14 5.58E-14 2.43E-14 1.83E-14 4.43E-15 2.13E-15 1.00E-14
2.54E-14 3.08E-14 5.63E-14 7.34E-14
-0.2143 0.5000 0.2143 1 6.49204E-14 kpt; spin; max resid(k); each band:
4.79E-15 5.43E-14 5.10E-14 2.69E-14 9.91E-15 1.09E-14 2.08E-15 3.41E-15
3.67E-14 3.18E-14 6.19E-14 6.49E-14
-0.3571 -0.3571 0.2143 1 7.46080E-14 kpt; spin; max resid(k); each band:
9.67E-15 5.38E-14 5.44E-14 1.17E-14 3.00E-14 4.82E-16 3.22E-15 1.40E-14
1.28E-14 2.14E-14 5.39E-14 7.46E-14
0.3571 0.3571 0.3571 1 5.90663E-14 kpt; spin; max resid(k); each band:
3.38E-14 4.38E-14 8.97E-15 8.98E-15 9.32E-15 4.96E-15 2.19E-14 1.15E-14
1.23E-14 4.57E-14 5.91E-14 1.32E-14
0.5000 0.3571 0.3571 1 5.97980E-14 kpt; spin; max resid(k); each band:
2.65E-14 4.44E-14 2.82E-14 1.03E-14 2.28E-15 9.22E-15 1.33E-14 2.22E-14
1.09E-14 4.10E-14 5.98E-14 2.81E-14
-0.3571 0.3571 0.3571 1 5.04144E-14 kpt; spin; max resid(k); each band:
1.47E-14 4.53E-14 5.04E-14 1.23E-14 1.64E-14 3.81E-16 8.07E-15 2.11E-14
1.72E-14 4.17E-14 4.68E-14 4.80E-14
0.5000 0.5000 0.3571 1 5.71492E-14 kpt; spin; max resid(k); each band:
2.20E-14 5.14E-14 2.21E-14 1.06E-14 1.47E-14 6.77E-16 9.58E-15 1.66E-14
2.95E-14 4.53E-14 2.75E-14 5.71E-14
-0.3571 0.5000 0.3571 1 6.37281E-14 kpt; spin; max resid(k); each band:
1.45E-14 5.27E-14 3.34E-14 1.86E-14 1.07E-14 9.39E-15 1.02E-14 1.54E-14
2.90E-14 4.90E-14 3.04E-14 6.37E-14
0.5000 0.5000 0.5000 1 6.92529E-14 kpt; spin; max resid(k); each band:
2.33E-14 4.99E-14 1.03E-14 1.03E-14 5.60E-16 5.67E-16 3.27E-15 9.34E-15
9.34E-15 2.33E-14 6.93E-14 1.57E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 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
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.01087339154000 2.01087339154000 2.01087339154000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.524645875995 7.524645875995 7.524645875995 bohr
= 3.981871098105 3.981871098105 3.981871098105 angstroms
Fermi energy (hartree) = -0.04594
Eigenvalues (hartree) for nkpt= 44 k points:
kpt# 1, nband= 12, wtk= 0.00583, kpt= 0.0714 0.0714 0.0714 (reduced coord)
-0.73029 -0.15425 -0.14964 -0.14964 -0.11756 -0.11756 -0.09468 -0.06230
-0.06230 0.22056 0.58016 0.78960
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.97699
1.97699 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.01749, kpt= 0.2143 0.0714 0.0714 (reduced coord)
-0.70964 -0.22599 -0.20812 -0.19170 -0.11138 -0.09541 -0.06659 -0.02683
0.02219 0.26044 0.54105 0.67663
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99278 0.01098
0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.01749, kpt= 0.3571 0.0714 0.0714 (reduced coord)
-0.66492 -0.31839 -0.25390 -0.24511 -0.08502 -0.07357 -0.04303 0.04907
0.09649 0.28023 0.48436 0.58123
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 1.99995 1.99892 0.62355 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.01749, kpt= 0.5000 0.0714 0.0714 (reduced coord)
-0.62219 -0.38559 -0.27361 -0.27361 -0.06025 -0.05781 -0.02252 0.10565
0.12712 0.24124 0.50070 0.51760
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 1.96008 1.92399 0.00341 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.01749, kpt= -0.3571 0.0714 0.0714 (reduced coord)
-0.63322 -0.36937 -0.27237 -0.26420 -0.07053 -0.05820 -0.02758 0.09633
0.11594 0.25453 0.49328 0.53091
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 1.99752 1.93124 0.01345 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.01749, kpt= -0.2143 0.0714 0.0714 (reduced coord)
-0.68166 -0.28918 -0.23937 -0.22669 -0.10013 -0.07984 -0.05096 0.02859
0.06817 0.28551 0.49508 0.62329
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 1.99980 1.59394 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.01749, kpt= -0.0714 0.0714 0.0714 (reduced coord)
-0.71985 -0.20748 -0.17325 -0.16903 -0.12385 -0.10032 -0.07374 -0.05175
-0.00925 0.24473 0.56628 0.73715
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99896 1.65903
0.00009 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.01749, kpt= 0.2143 0.2143 0.0714 (reduced coord)
-0.70081 -0.26230 -0.19181 -0.18494 -0.13461 -0.08743 -0.04911 -0.03548
0.02968 0.28786 0.55012 0.64372
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 1.99997 1.40645 0.10971
0.00000 0.00000 0.00000 0.00000
kpt# 9, nband= 12, wtk= 0.03499, kpt= 0.3571 0.2143 0.0714 (reduced coord)
-0.66825 -0.31013 -0.23444 -0.22235 -0.11892 -0.06645 -0.03269 -0.00714
0.07533 0.33076 0.49702 0.52871
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 1.99248 0.05299 0.00005
0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 12, wtk= 0.03499, kpt= 0.5000 0.2143 0.0714 (reduced coord)
-0.62935 -0.35364 -0.27720 -0.25506 -0.08729 -0.05209 -0.02700 0.04884
0.09393 0.32105 0.45893 0.49591
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 1.99997 1.68450 0.01151 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 11, nband= 12, wtk= 0.03499, kpt= -0.3571 0.2143 0.0714 (reduced coord)
-0.62028 -0.36462 -0.28155 -0.26686 -0.06685 -0.05769 -0.02723 0.05720
0.10445 0.30871 0.47114 0.48407
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 1.99326 1.92160 0.01222 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 12, nband= 12, wtk= 0.03499, kpt= -0.2143 0.2143 0.0714 (reduced coord)
-0.65298 -0.32538 -0.25827 -0.25032 -0.09214 -0.05758 -0.03043 0.00606
0.10847 0.32328 0.47199 0.51033
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 1.99999 1.91916 0.02897 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 13, nband= 12, wtk= 0.03499, kpt= -0.0714 0.2143 0.0714 (reduced coord)
-0.69110 -0.27220 -0.22383 -0.21093 -0.11222 -0.08048 -0.04853 -0.01431
0.05862 0.29142 0.51618 0.60738
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 2.00000 2.00000 1.99983 1.33874 0.00037
0.00000 0.00000 0.00000 0.00000
kpt# 14, nband= 12, wtk= 0.01749, kpt= 0.3571 0.3571 0.0714 (reduced coord)
-0.65438 -0.32595 -0.21270 -0.19766 -0.15681 -0.06844 -0.02689 -0.02227
0.05549 0.35559 0.46261 0.53747
occupation numbers for kpt# 14
2.00000 2.00000 2.00000 2.00000 2.00000 1.99562 0.01115 0.00318
0.00000 0.00000 0.00000 0.00000
kpt# 15, nband= 12, wtk= 0.03499, kpt= 0.5000 0.3571 0.0714 (reduced coord)
-0.63255 -0.32983 -0.24998 -0.22557 -0.12756 -0.04646 -0.02999 -0.01521
0.04987 0.35531 0.44265 0.50490
occupation numbers for kpt# 15
2.00000 2.00000 2.00000 2.00000 2.00000 1.07118 0.02573 0.00047
0.00000 0.00000 0.00000 0.00000
kpt# 16, nband= 12, wtk= 0.03499, kpt= -0.3571 0.3571 0.0714 (reduced coord)
-0.61796 -0.32197 -0.30040 -0.25154 -0.08745 -0.05155 -0.02838 0.02302
0.04611 0.38390 0.43655 0.46204
occupation numbers for kpt# 16
2.00000 2.00000 2.00000 2.00000 1.99998 1.64324 0.01668 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 17, nband= 12, wtk= 0.03499, kpt= -0.2143 0.3571 0.0714 (reduced coord)
-0.62345 -0.34559 -0.28402 -0.26481 -0.07017 -0.05581 -0.02594 0.01641
0.10197 0.35114 0.45258 0.46541
occupation numbers for kpt# 17
2.00000 2.00000 2.00000 2.00000 1.99727 1.87231 0.00863 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 18, nband= 12, wtk= 0.03499, kpt= -0.0714 0.3571 0.0714 (reduced coord)
-0.64542 -0.34425 -0.26678 -0.25373 -0.08454 -0.06046 -0.03154 0.05217
0.11043 0.29085 0.48096 0.52719
occupation numbers for kpt# 18
2.00000 2.00000 2.00000 2.00000 1.99995 1.96232 0.03900 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 19, nband= 12, wtk= 0.01749, kpt= 0.5000 0.5000 0.0714 (reduced coord)
-0.63078 -0.32508 -0.22056 -0.19414 -0.16337 -0.05552 -0.03580 -0.03462
0.02784 0.31583 0.46334 0.53591
occupation numbers for kpt# 19
2.00000 2.00000 2.00000 2.00000 2.00000 1.86260 0.11907 0.08788
0.00000 0.00000 0.00000 0.00000
kpt# 20, nband= 12, wtk= 0.03499, kpt= -0.3571 0.5000 0.0714 (reduced coord)
-0.62612 -0.32156 -0.25409 -0.22493 -0.12800 -0.04051 -0.03363 -0.02250
0.02914 0.34298 0.45602 0.50422
occupation numbers for kpt# 20
2.00000 2.00000 2.00000 2.00000 2.00000 0.37162 0.06790 0.00339
0.00000 0.00000 0.00000 0.00000
kpt# 21, nband= 12, wtk= 0.03499, kpt= -0.2143 0.5000 0.0714 (reduced coord)
-0.62070 -0.34344 -0.28695 -0.25318 -0.08805 -0.05069 -0.02861 0.04200
0.06152 0.35795 0.43411 0.48391
occupation numbers for kpt# 21
2.00000 2.00000 2.00000 2.00000 1.99998 1.56899 0.01774 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 22, nband= 12, wtk= 0.01749, kpt= -0.0714 0.5000 0.0714 (reduced coord)
-0.61803 -0.38302 -0.27887 -0.27089 -0.06194 -0.05679 -0.02315 0.09629
0.11225 0.26534 0.48687 0.50432
occupation numbers for kpt# 22
2.00000 2.00000 2.00000 2.00000 1.97460 1.90072 0.00404 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 23, nband= 12, wtk= 0.01749, kpt= -0.3571 -0.3571 0.0714 (reduced coord)
-0.63832 -0.32975 -0.21773 -0.19633 -0.16192 -0.06091 -0.03002 -0.02822
0.04331 0.33367 0.45629 0.53615
occupation numbers for kpt# 23
2.00000 2.00000 2.00000 2.00000 2.00000 1.96651 0.02596 0.01597
0.00000 0.00000 0.00000 0.00000
kpt# 24, nband= 12, wtk= 0.03499, kpt= -0.2143 -0.3571 0.0714 (reduced coord)
-0.64698 -0.32948 -0.24332 -0.22584 -0.12479 -0.05509 -0.02707 -0.00780
0.07077 0.36069 0.45070 0.50570
occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 2.00000 1.84706 0.01172 0.00006
0.00000 0.00000 0.00000 0.00000
kpt# 25, nband= 12, wtk= 0.01749, kpt= -0.2143 -0.2143 0.0714 (reduced coord)
-0.67706 -0.30342 -0.20456 -0.19446 -0.14692 -0.07725 -0.03205 -0.02393
0.05124 0.33453 0.52681 0.54702
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 2.00000 1.99960 0.04471 0.00500
0.00000 0.00000 0.00000 0.00000
kpt# 26, nband= 12, wtk= 0.00583, kpt= 0.2143 0.2143 0.2143 (reduced coord)
-0.69966 -0.25037 -0.21693 -0.21693 -0.09803 -0.09803 -0.06575 0.02494
0.02494 0.26802 0.51533 0.69073
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99093 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 27, nband= 12, wtk= 0.01749, kpt= 0.3571 0.2143 0.2143 (reduced coord)
-0.67371 -0.29721 -0.24869 -0.23453 -0.09575 -0.06923 -0.04077 -0.00113
0.09481 0.30109 0.48728 0.56243
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 2.00000 1.99647 0.39395 0.00001
0.00000 0.00000 0.00000 0.00000
kpt# 28, nband= 12, wtk= 0.01749, kpt= 0.5000 0.2143 0.2143 (reduced coord)
-0.63605 -0.34229 -0.27083 -0.26579 -0.07645 -0.05322 -0.02693 0.01354
0.12202 0.32514 0.45623 0.49478
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 1.99950 1.75770 0.01129 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 29, nband= 12, wtk= 0.01749, kpt= -0.3571 0.2143 0.2143 (reduced coord)
-0.61772 -0.36008 -0.28745 -0.26176 -0.07304 -0.05491 -0.02735 0.05790
0.08681 0.32355 0.45335 0.48412
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 1.99875 1.83984 0.01264 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 30, nband= 12, wtk= 0.01749, kpt= -0.2143 0.2143 0.2143 (reduced coord)
-0.64011 -0.33795 -0.26483 -0.23483 -0.11175 -0.05216 -0.02744 0.02400
0.07740 0.34580 0.44491 0.50851
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 1.68907 0.01294 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 31, nband= 12, wtk= 0.01749, kpt= 0.3571 0.3571 0.2143 (reduced coord)
-0.65981 -0.32243 -0.25427 -0.23309 -0.10632 -0.06370 -0.03453 0.02902
0.08564 0.31387 0.48059 0.54261
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 1.98421 0.08590 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 32, nband= 12, wtk= 0.03499, kpt= 0.5000 0.3571 0.2143 (reduced coord)
-0.63493 -0.33784 -0.26746 -0.25439 -0.09276 -0.05019 -0.02680 0.00689
0.09278 0.35753 0.45360 0.47317
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 1.99999 1.52170 0.01088 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 33, nband= 12, wtk= 0.03499, kpt= -0.3571 0.3571 0.2143 (reduced coord)
-0.61798 -0.33064 -0.29192 -0.26335 -0.06644 -0.06193 -0.02938 0.01620
0.06158 0.39476 0.43946 0.45826
occupation numbers for kpt# 33
2.00000 2.00000 2.00000 2.00000 1.99248 1.97457 0.02184 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 34, nband= 12, wtk= 0.03499, kpt= -0.2143 0.3571 0.2143 (reduced coord)
-0.62405 -0.33086 -0.27553 -0.25436 -0.09240 -0.04779 -0.02994 0.00414
0.05953 0.38788 0.43028 0.47432
occupation numbers for kpt# 34
2.00000 2.00000 2.00000 2.00000 1.99999 1.24695 0.02543 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 35, nband= 12, wtk= 0.01749, kpt= 0.5000 0.5000 0.2143 (reduced coord)
-0.62750 -0.33371 -0.27425 -0.23343 -0.11441 -0.04612 -0.02876 0.01665
0.05201 0.36183 0.42786 0.49648
occupation numbers for kpt# 35
2.00000 2.00000 2.00000 2.00000 2.00000 1.02487 0.01850 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 36, nband= 12, wtk= 0.03499, kpt= -0.3571 0.5000 0.2143 (reduced coord)
-0.61990 -0.31469 -0.28230 -0.25581 -0.09108 -0.04612 -0.03371 0.00109
0.03117 0.39085 0.44655 0.47261
occupation numbers for kpt# 36
2.00000 2.00000 2.00000 2.00000 1.99999 1.02440 0.06922 0.00001
0.00000 0.00000 0.00000 0.00000
kpt# 37, nband= 12, wtk= 0.01749, kpt= -0.2143 0.5000 0.2143 (reduced coord)
-0.61697 -0.30815 -0.29558 -0.26875 -0.06274 -0.06215 -0.03389 0.00898
0.03273 0.42792 0.43793 0.45925
occupation numbers for kpt# 37
2.00000 2.00000 2.00000 2.00000 1.97951 1.97603 0.07255 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 38, nband= 12, wtk= 0.01749, kpt= -0.3571 -0.3571 0.2143 (reduced coord)
-0.62229 -0.31938 -0.28415 -0.23160 -0.11533 -0.04471 -0.02986 0.01190
0.02768 0.35940 0.44613 0.48029
occupation numbers for kpt# 38
2.00000 2.00000 2.00000 2.00000 2.00000 0.83450 0.02488 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 39, nband= 12, wtk= 0.00583, kpt= 0.3571 0.3571 0.3571 (reduced coord)
-0.64973 -0.34732 -0.26023 -0.26023 -0.06998 -0.06998 -0.03754 0.09780
0.09780 0.25604 0.48937 0.57154
occupation numbers for kpt# 39
2.00000 2.00000 2.00000 2.00000 1.99712 1.99712 0.18469 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 40, nband= 12, wtk= 0.01749, kpt= 0.5000 0.3571 0.3571 (reduced coord)
-0.63023 -0.36256 -0.27089 -0.26951 -0.06918 -0.05891 -0.02783 0.05851
0.12424 0.28446 0.48382 0.50303
occupation numbers for kpt# 40
2.00000 2.00000 2.00000 2.00000 1.99642 1.94308 0.01439 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 41, nband= 12, wtk= 0.01749, kpt= -0.3571 0.3571 0.3571 (reduced coord)
-0.61771 -0.34035 -0.29644 -0.25932 -0.07143 -0.05819 -0.02543 0.02179
0.08406 0.36208 0.44348 0.45874
occupation numbers for kpt# 41
2.00000 2.00000 2.00000 2.00000 1.99806 1.93106 0.00751 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 42, nband= 12, wtk= 0.01749, kpt= 0.5000 0.5000 0.3571 (reduced coord)
-0.62172 -0.37389 -0.28027 -0.26433 -0.07290 -0.05329 -0.02436 0.09183
0.09628 0.28259 0.47459 0.50485
occupation numbers for kpt# 42
2.00000 2.00000 2.00000 2.00000 1.99870 1.76175 0.00562 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 43, nband= 12, wtk= 0.01749, kpt= -0.3571 0.5000 0.3571 (reduced coord)
-0.61745 -0.34957 -0.28801 -0.26328 -0.06731 -0.06091 -0.02912 0.04625
0.07112 0.35150 0.44840 0.47824
occupation numbers for kpt# 43
2.00000 2.00000 2.00000 2.00000 1.99406 1.96653 0.02039 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 44, nband= 12, wtk= 0.00292, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.61827 -0.39545 -0.27541 -0.27541 -0.05646 -0.05646 -0.01910 0.12852
0.12852 0.22014 0.50822 0.52125
occupation numbers for kpt# 44
2.00000 2.00000 2.00000 2.00000 1.89207 1.89207 0.00135 0.00000
0.00000 0.00000 0.00000 0.00000
,Min el dens= 5.9049E-04 el/bohr3 at reduced coord. 0.0000 0.0000 0.0000
, next min= 1.2605E-02 el/bohr3 at reduced coord. 0.0370 0.0000 0.0000
,Max el dens= 5.6511E-01 el/bohr3 at reduced coord. 0.9259 0.9259 0.9630
, next max= 5.6511E-01 el/bohr3 at reduced coord. 0.1852 0.9259 0.9630
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.64347731109199E+01
Hartree energy = 2.40147551295074E+00
XC energy =-1.51709982716880E+01
Ewald energy =-2.76133323927864E+01
PspCore energy = 7.50176474099732E+00
Loc. psp. energy=-3.53891066427087E+00
NL psp energy=-2.22333356311500E+01
>>>>> Internal E=-3.22185635950273E+01
-kT*entropy =-3.05028594883083E-03
>>>>>>>>> Etotal=-3.22216138809762E+01
Other information on the energy :
Total energy(eV)=-8.76794689082004E+02 ; Band energy (Ha)= -3.2536563274E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr3)
sigma(1 1)= 2.06211508E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.06211508E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.06211508E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.0670E-04 GPa]
- sigma(1 1)= 6.06695081E-04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.06695081E-04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.06695082E-04 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.5246458760E+00 7.5246458760E+00 7.5246458760E+00 Bohr
amu 5.49380500E+01 1.40067400E+01
dilatmx 1.05000000E+00
ecut 2.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -3.2221613881E+01
fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
ionmov 2
istwfk 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 9
ixc 7
kpt 7.14285714E-02 7.14285714E-02 7.14285714E-02
2.14285714E-01 7.14285714E-02 7.14285714E-02
3.57142857E-01 7.14285714E-02 7.14285714E-02
5.00000000E-01 7.14285714E-02 7.14285714E-02
-3.57142857E-01 7.14285714E-02 7.14285714E-02
-2.14285714E-01 7.14285714E-02 7.14285714E-02
-7.14285714E-02 7.14285714E-02 7.14285714E-02
2.14285714E-01 2.14285714E-01 7.14285714E-02
3.57142857E-01 2.14285714E-01 7.14285714E-02
5.00000000E-01 2.14285714E-01 7.14285714E-02
-3.57142857E-01 2.14285714E-01 7.14285714E-02
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3.57142857E-01 3.57142857E-01 7.14285714E-02
5.00000000E-01 3.57142857E-01 7.14285714E-02
-3.57142857E-01 3.57142857E-01 7.14285714E-02
-2.14285714E-01 3.57142857E-01 7.14285714E-02
-7.14285714E-02 3.57142857E-01 7.14285714E-02
5.00000000E-01 5.00000000E-01 7.14285714E-02
-3.57142857E-01 5.00000000E-01 7.14285714E-02
-2.14285714E-01 5.00000000E-01 7.14285714E-02
-7.14285714E-02 5.00000000E-01 7.14285714E-02
-3.57142857E-01 -3.57142857E-01 7.14285714E-02
-2.14285714E-01 -3.57142857E-01 7.14285714E-02
-2.14285714E-01 -2.14285714E-01 7.14285714E-02
2.14285714E-01 2.14285714E-01 2.14285714E-01
3.57142857E-01 2.14285714E-01 2.14285714E-01
5.00000000E-01 2.14285714E-01 2.14285714E-01
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3.57142857E-01 3.57142857E-01 2.14285714E-01
5.00000000E-01 3.57142857E-01 2.14285714E-01
-3.57142857E-01 3.57142857E-01 2.14285714E-01
-2.14285714E-01 3.57142857E-01 2.14285714E-01
5.00000000E-01 5.00000000E-01 2.14285714E-01
-3.57142857E-01 5.00000000E-01 2.14285714E-01
-2.14285714E-01 5.00000000E-01 2.14285714E-01
-3.57142857E-01 -3.57142857E-01 2.14285714E-01
3.57142857E-01 3.57142857E-01 3.57142857E-01
5.00000000E-01 3.57142857E-01 3.57142857E-01
-3.57142857E-01 3.57142857E-01 3.57142857E-01
5.00000000E-01 5.00000000E-01 3.57142857E-01
-3.57142857E-01 5.00000000E-01 3.57142857E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlen 3.76180808E+01
kptopt 1
kptrlatt 7 0 0 0 7 0 0 0 7
P mkmem 44
natom 2
nband 12
ngfft 27 27 27
nkpt 44
nstep 100
nsym 48
ntime 20
ntypat 2
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occopt 3
optcell 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
strten 2.0621150773E-08 2.0621150773E-08 2.0621150815E-08
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
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
toldfe 1.00000000E-08 Hartree
tolmxf 1.00000000E-05
tsmear 3.67500000E-03 Hartree
typat 1 2
wtk 0.00583 0.01749 0.01749 0.01749 0.01749 0.01749
0.01749 0.01749 0.03499 0.03499 0.03499 0.03499
0.03499 0.01749 0.03499 0.03499 0.03499 0.03499
0.01749 0.03499 0.03499 0.01749 0.01749 0.03499
0.01749 0.00583 0.01749 0.01749 0.01749 0.01749
0.01749 0.03499 0.03499 0.03499 0.01749 0.03499
0.01749 0.01749 0.00583 0.01749 0.01749 0.01749
0.01749 0.00292
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9909355491E+00 1.9909355491E+00 1.9909355491E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7623229380E+00 3.7623229380E+00 3.7623229380E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 25.00000 7.00000
================================================================================
- Total cpu time (s,m,h): 1196.5 19.94 0.332
- Total wall clock time (s,m,h): 1200.1 20.00 0.333
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
- routine cpu % wall % number of calls
- (-1=no count)
- fourwf(pot) 830.388 69.4 831.604 69.3 203983
- nonlop(apply) 133.312 11.1 134.397 11.2 203983
- fourwf(den) 48.910 4.1 49.428 4.1 22226
- projbd 46.519 3.9 46.929 3.9 324542
- mkcore 35.700 3.0 35.733 3.0 79
- cgwf-O(npw) 35.350 3.0 35.796 3.0 -1
- nonlop(forces) 23.020 1.9 23.125 1.9 32208
- vtowfk(ssdiag) 14.771 1.2 14.627 1.2 -1
- getghc-other 10.990 0.9 10.831 0.9 -1
- 42 others 16.720 1.4 16.429 1.4
- subtotal 1195.680 99.9 1198.899 99.9
================================================================================
Calculation completed.
Delivered 2 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1196.5 wall= 1200.1
