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- From: ghada ameereh <ghaddosh@yahoo.com>
- To: mailing list for abinit <forum@abinit.org>
- Subject: magnetic properties
- Date: Mon, 13 Aug 2007 03:54:53 -0700 (PDT)
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Dear abinitors:
i attend to calculate the magnetic properties for FeSi
-(this system is anti-ferromagnetic)-so i take two
cases for that ;ferro-magnetic and antiferromagnetic
.but when i do relaxation for these two cases i
obtained (almost) the same results for total energy
.is this correct?how can i make sure that the spin is
efficient in ferromagnetic case?;how can i fixed the
spin?.
etotal -1.1785964718E+02 hartree for ferromagnetic
etotal -1.1785964099E+02 hartree for anti
ferromagnetic state.
comparing these two values for Etot (in relaxation
files) means that the ferromagnetic state is more
stable ,which is not correct .so whats the problem?
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Version 4.6.3 of ABINIT
(sequential version, prepared for a P6/Linux computer)
Copyright (C) 1998-2005 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.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Sun 29 Jul 2007.
- input file -> ../FeSifrelax.in
- output file -> FeSiefrelaxx.out
- root for input files -> FeSiefrelaxxi
- root for output files -> FeSiefrelaxxo
Symmetries : space group P2_1 3 (#198); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 3 iscf = 5 ixc =
1
lmnmax = 2 lnmax = 2 mband = 40 mffmem =
1
P mgfft = 60 mkmem = 24 mpssoang= 3 mpw =
13128
mqgrid = 1201 natom = 8 nfft = 216000 nkpt =
24
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 12 n1xccc = 2501 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 246.089 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 192.307 Mbytes ; DEN or POT disk file : 1.650 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 8.3521757696E+00 8.3521757696E+00 8.3521757696E+00 Bohr
amu 5.58470000E+01 2.80855000E+01
diemac 1.20000000E+01
dilatmx 1.10000000E+00
ecut 5.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
ionmov 3
kpt 6.25000000E-02 6.25000000E-02 6.25000000E-02
1.87500000E-01 6.25000000E-02 6.25000000E-02
3.12500000E-01 6.25000000E-02 6.25000000E-02
4.37500000E-01 6.25000000E-02 6.25000000E-02
1.87500000E-01 1.87500000E-01 6.25000000E-02
3.12500000E-01 1.87500000E-01 6.25000000E-02
4.37500000E-01 1.87500000E-01 6.25000000E-02
1.87500000E-01 3.12500000E-01 6.25000000E-02
3.12500000E-01 3.12500000E-01 6.25000000E-02
4.37500000E-01 3.12500000E-01 6.25000000E-02
1.87500000E-01 4.37500000E-01 6.25000000E-02
3.12500000E-01 4.37500000E-01 6.25000000E-02
4.37500000E-01 4.37500000E-01 6.25000000E-02
1.87500000E-01 1.87500000E-01 1.87500000E-01
3.12500000E-01 1.87500000E-01 1.87500000E-01
4.37500000E-01 1.87500000E-01 1.87500000E-01
3.12500000E-01 3.12500000E-01 1.87500000E-01
4.37500000E-01 3.12500000E-01 1.87500000E-01
3.12500000E-01 4.37500000E-01 1.87500000E-01
4.37500000E-01 4.37500000E-01 1.87500000E-01
3.12500000E-01 3.12500000E-01 3.12500000E-01
4.37500000E-01 3.12500000E-01 3.12500000E-01
4.37500000E-01 4.37500000E-01 3.12500000E-01
4.37500000E-01 4.37500000E-01 4.37500000E-01
kptrlen 6.68174062E+01
kptopt 1
kptrlatt 8 0 0 0 8 0 0 0 8
P mkmem 24
natom 8
nband 40
ngfft 60 60 60
nkpt 24
nstep 1000
nsym 12
ntime 200
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 198
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+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
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 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
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.0000000 0.5000000 0.5000000 0.5000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000
toldfe 1.00000000E-05 Hartree
typat 1 1 1 1 2 2 2 2
wtk 0.01563 0.04688 0.04688 0.04688 0.04688 0.04688
0.04688 0.04688 0.04688 0.04688 0.04688 0.04688
0.04688 0.01563 0.04688 0.04688 0.04688 0.04688
0.04688 0.04688 0.01563 0.04688 0.04688 0.01563
xangst 6.0318855014E-01 6.0318855014E-01 6.0318855014E-01
2.8130790891E+00 1.6067019888E+00 -6.0318855014E-01
-6.0318855014E-01 2.8130790891E+00 1.6067019888E+00
1.6067019888E+00 -6.0318855014E-01 2.8130790891E+00
3.7169865642E+00 3.7169865642E+00 3.7169865642E+00
5.9268771033E+00 -1.5070960253E+00 -3.7169865642E+00
-3.7169865642E+00 5.9268771033E+00 -1.5070960253E+00
-1.5070960253E+00 -3.7169865642E+00 5.9268771033E+00
xcart 1.1398611615E+00 1.1398611615E+00 1.1398611615E+00
5.3159490463E+00 3.0362267233E+00 -1.1398611615E+00
-1.1398611615E+00 5.3159490463E+00 3.0362267233E+00
3.0362267233E+00 -1.1398611615E+00 5.3159490463E+00
7.0240866167E+00 7.0240866167E+00 7.0240866167E+00
1.1200174502E+01 -2.8479987319E+00 -7.0240866167E+00
-7.0240866167E+00 1.1200174502E+01 -2.8479987319E+00
-2.8479987319E+00 -7.0240866167E+00 1.1200174502E+01
xred 1.3647475735E-01 1.3647475735E-01 1.3647475735E-01
6.3647475735E-01 3.6352524265E-01 -1.3647475735E-01
-1.3647475735E-01 6.3647475735E-01 3.6352524265E-01
3.6352524265E-01 -1.3647475735E-01 6.3647475735E-01
8.4098884057E-01 8.4098884057E-01 8.4098884057E-01
1.3409888406E+00 -3.4098884057E-01 -8.4098884057E-01
-8.4098884057E-01 1.3409888406E+00 -3.4098884057E-01
-3.4098884057E-01 -8.4098884057E-01 1.3409888406E+00
znucl 26.00000 14.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 8.3521758 0.0000000 0.0000000 G(1)= 0.1197293 0.0000000
0.0000000
R(2)= 0.0000000 8.3521758 0.0000000 G(2)= 0.0000000 0.1197293
0.0000000
R(3)= 0.0000000 0.0000000 8.3521758 G(3)= 0.0000000 0.0000000
0.1197293
Unit cell volume ucvol= 5.8263809E+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= 60 60 60
ecut(hartree)= 60.500 => boxcut(ratio)= 2.05168
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is ../../Psps_for_tests/26fe.pspnc
- pspatm: opening atomic psp file ../../Psps_for_tests/26fe.pspnc
Troullier-Martins psp for element Fe Thu Oct 27 17:35:05 EDT 1994
26.00000 8.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.333 10.868 0 2.2918558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 1.213 4.197 1 2.8345121 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 18.664 23.972 1 2.2918558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.56404770202776 2.06158206779471 6.88331421535388
rchrg,fchrg,qchrg
pspatm: epsatm= 62.03296659
--- l ekb(1:nproj) -->
1 1.561134
2 -8.115829
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../../Psps_for_tests/14si.Pspnc
- pspatm: opening atomic psp file ../../Psps_for_tests/14si.Pspnc
Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.80626423934776 0.22824404341771 1.17378968127746
rchrg,fchrg,qchrg
pspatm: epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
1.21856326E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 40 bands with npw= 13112 for ikpt= 1
P newkpt: treating 40 bands with npw= 13128 for ikpt= 2
P newkpt: treating 40 bands with npw= 13109 for ikpt= 3
P newkpt: treating 40 bands with npw= 13088 for ikpt= 4
P newkpt: treating 40 bands with npw= 13111 for ikpt= 5
P newkpt: treating 40 bands with npw= 13103 for ikpt= 6
P newkpt: treating 40 bands with npw= 13085 for ikpt= 7
P newkpt: treating 40 bands with npw= 13103 for ikpt= 8
P newkpt: treating 40 bands with npw= 13081 for ikpt= 9
P newkpt: treating 40 bands with npw= 13102 for ikpt= 10
P newkpt: treating 40 bands with npw= 13085 for ikpt= 11
P newkpt: treating 40 bands with npw= 13102 for ikpt= 12
P newkpt: treating 40 bands with npw= 13100 for ikpt= 13
P newkpt: treating 40 bands with npw= 13091 for ikpt= 14
P newkpt: treating 40 bands with npw= 13118 for ikpt= 15
P newkpt: treating 40 bands with npw= 13095 for ikpt= 16
P newkpt: treating 40 bands with npw= 13088 for ikpt= 17
P newkpt: treating 40 bands with npw= 13088 for ikpt= 18
P newkpt: treating 40 bands with npw= 13088 for ikpt= 19
P newkpt: treating 40 bands with npw= 13101 for ikpt= 20
P newkpt: treating 40 bands with npw= 13109 for ikpt= 21
P newkpt: treating 40 bands with npw= 13096 for ikpt= 22
P newkpt: treating 40 bands with npw= 13071 for ikpt= 23
P newkpt: treating 40 bands with npw= 13079 for ikpt= 24
setup2: Arith. and geom. avg. npw (full set) are 13097.141 13097.134
================================================================================
BROYDEN STEP NUMBER 0
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -101.61638049205 -1.016E+02 3.233E-01 1.071E+05 3.702E-01
3.702E-01
ETOT 2 -81.784692104337 1.983E+01 8.292E-02 3.018E+05 2.722E-01
9.799E-02
ETOT 3 -116.50002941739 -3.472E+01 1.330E-01 5.346E+02 6.814E-02
1.485E-01
ETOT 4 -117.74746389710 -1.247E+00 5.118E-02 3.975E+02 1.780E-01
2.944E-02
ETOT 5 -117.81150957388 -6.405E-02 2.952E-02 4.250E+02 2.644E-02
3.937E-03
ETOT 6 -117.84421236588 -3.270E-02 8.909E-03 1.065E+02 2.508E-03
5.507E-03
ETOT 7 -117.85151284029 -7.300E-03 1.802E-03 6.173E+01 3.078E-03
8.585E-03
ETOT 8 -117.85585661619 -4.344E-03 1.140E-03 3.972E+01 6.882E-03
2.190E-03
ETOT 9 -117.85926854019 -3.412E-03 7.708E-04 3.842E+00 7.419E-04
2.789E-03
ETOT 10 -117.85952952831 -2.610E-04 1.502E-03 1.401E+00 1.954E-03
1.564E-03
ETOT 11 -117.85962529264 -9.576E-05 1.004E-03 1.483E-01 8.827E-04
6.811E-04
ETOT 12 -117.85963734311 -1.205E-05 1.199E-03 6.479E-02 5.910E-04
9.004E-05
ETOT 13 -117.85964317889 -5.836E-06 8.201E-04 4.804E-02 3.613E-05
5.390E-05
ETOT 14 -117.85964718002 -4.001E-06 5.821E-04 1.873E-03 7.464E-05
2.505E-05
At SCF step 14, etot is converged :
for the second time, diff in etot= 4.001E-06 < toldfe= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.66651251E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.66651251E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.66651251E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.13986116150071E+00 1.13986116150071E+00 1.13986116150071E+00
5.31594904630071E+00 3.03622672329929E+00 -1.13986116150071E+00
-1.13986116150071E+00 5.31594904630071E+00 3.03622672329929E+00
3.03622672329929E+00 -1.13986116150071E+00 5.31594904630071E+00
7.02408661671275E+00 7.02408661671275E+00 7.02408661671275E+00
1.12001745017633E+01 -2.84799873191275E+00 -7.02408661671275E+00
-7.02408661671275E+00 1.12001745017633E+01 -2.84799873191275E+00
-2.84799873191275E+00 -7.02408661671275E+00 1.12001745017633E+01
Cartesian forces (hart/bohr); max,rms= 2.50500E-05 2.29939E-05 (free atoms)
2.07348507441736E-05 2.07348507441736E-05 2.07348507441736E-05
2.07348507441736E-05 -2.07348507441736E-05 -2.07348507441736E-05
-2.07348507441736E-05 2.07348507441736E-05 -2.07348507441736E-05
-2.07348507441736E-05 -2.07348507441736E-05 2.07348507441736E-05
2.50499933089136E-05 2.50499933089136E-05 2.50499933089136E-05
2.50499933089136E-05 -2.50499933089136E-05 -2.50499933089136E-05
-2.50499933089136E-05 2.50499933089136E-05 -2.50499933089136E-05
-2.50499933089136E-05 -2.50499933089136E-05 2.50499933089136E-05
At the end of Broyden step 0, total energy= -1.17859647180025E+02 Ha.
At Broyd/MD step 0, gradients are converged :
max grad (force/stress) = 2.5050E-05 < tolmxf= 5.0000E-05 ha/bohr (free
atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.1038E-06; max= 5.8215E-04
0.0625 0.0625 0.0625 1 3.07009E-04 kpt; spin; max resid(k); each
band:
1.96E-08 9.89E-09 1.56E-08 1.42E-08 7.05E-09 6.59E-09 4.41E-09 1.97E-08
1.76E-08 1.60E-08 6.37E-09 9.56E-09 1.06E-08 3.12E-09 2.53E-09 1.78E-09
6.60E-09 6.78E-09 7.01E-09 3.23E-09 4.10E-09 5.10E-09 1.01E-09 1.16E-09
5.23E-09 7.84E-09 1.20E-08 2.46E-08 2.31E-08 2.07E-08 1.78E-08 1.44E-08
1.44E-08 1.08E-08 1.24E-08 1.89E-08 7.92E-09 9.71E-09 6.22E-06 3.07E-04
0.1875 0.0625 0.0625 1 2.82765E-05 kpt; spin; max resid(k); each
band:
1.76E-08 1.18E-08 1.54E-08 1.55E-08 1.12E-08 7.87E-09 1.64E-08 7.98E-09
1.62E-08 8.62E-09 1.09E-08 9.78E-09 5.96E-09 4.06E-09 3.99E-09 5.47E-09
7.37E-09 7.32E-09 7.68E-09 3.99E-09 2.59E-09 2.77E-09 2.00E-09 2.93E-09
3.80E-09 7.22E-09 1.44E-08 2.13E-08 2.08E-08 1.37E-08 2.02E-08 1.77E-08
1.66E-08 1.55E-08 1.41E-08 1.42E-08 1.17E-08 1.86E-08 5.79E-08 2.83E-05
0.3125 0.0625 0.0625 1 1.08137E-07 kpt; spin; max resid(k); each
band:
1.41E-08 1.25E-08 1.62E-08 1.62E-08 1.73E-08 1.12E-08 9.64E-09 1.54E-08
8.06E-09 7.49E-09 9.64E-09 6.98E-09 4.37E-09 5.43E-09 6.86E-09 6.75E-09
7.36E-09 5.92E-09 8.92E-09 3.42E-09 1.70E-09 1.34E-09 2.19E-09 3.22E-09
3.89E-09 5.49E-09 1.46E-08 1.77E-08 1.84E-08 1.49E-08 1.81E-08 1.89E-08
1.65E-08 1.39E-08 1.34E-08 1.63E-08 1.25E-08 1.50E-08 1.39E-08 1.08E-07
0.4375 0.0625 0.0625 1 1.28738E-07 kpt; spin; max resid(k); each
band:
1.23E-08 1.23E-08 1.74E-08 1.80E-08 1.66E-08 1.38E-08 1.05E-08 1.19E-08
7.92E-09 6.23E-09 9.00E-09 8.25E-09 6.87E-09 6.49E-09 4.79E-09 6.22E-09
5.82E-09 6.22E-09 4.68E-09 3.42E-09 1.52E-09 1.16E-09 3.03E-09 3.56E-09
2.80E-09 3.37E-09 1.48E-08 1.54E-08 1.70E-08 1.54E-08 1.87E-08 1.50E-08
1.60E-08 1.52E-08 1.37E-08 1.78E-08 2.00E-08 1.92E-08 1.91E-08 1.29E-07
0.1875 0.1875 0.0625 1 6.44430E-05 kpt; spin; max resid(k); each
band:
1.75E-08 1.10E-08 1.57E-08 1.36E-08 1.59E-08 1.32E-08 1.09E-08 7.30E-09
1.30E-08 1.07E-08 9.46E-09 7.27E-09 7.77E-09 4.43E-09 4.68E-09 7.09E-09
6.74E-09 6.97E-09 8.46E-09 3.95E-09 2.68E-09 2.57E-09 1.82E-09 3.16E-09
3.35E-09 7.18E-09 1.55E-08 1.99E-08 2.02E-08 1.21E-08 2.00E-08 1.72E-08
1.55E-08 1.56E-08 1.34E-08 1.07E-08 1.36E-08 1.28E-08 2.09E-08 6.44E-05
0.3125 0.1875 0.0625 1 1.31976E-06 kpt; spin; max resid(k); each
band:
1.48E-08 1.13E-08 1.49E-08 1.58E-08 1.58E-08 1.11E-08 1.23E-08 1.26E-08
9.02E-09 7.41E-09 9.69E-09 6.71E-09 6.30E-09 6.98E-09 7.20E-09 6.46E-09
6.03E-09 6.08E-09 8.20E-09 3.86E-09 1.96E-09 2.29E-09 1.98E-09 3.73E-09
1.81E-09 6.01E-09 1.53E-08 1.78E-08 1.75E-08 1.77E-08 1.80E-08 1.65E-08
1.52E-08 1.52E-08 1.42E-08 1.57E-08 1.13E-08 1.43E-08 2.23E-07 1.32E-06
0.4375 0.1875 0.0625 1 3.31546E-07 kpt; spin; max resid(k); each
band:
1.25E-08 1.19E-08 1.56E-08 1.66E-08 1.39E-08 1.30E-08 1.25E-08 1.35E-08
7.75E-09 6.40E-09 8.93E-09 8.03E-09 6.71E-09 7.46E-09 7.59E-09 7.12E-09
5.39E-09 5.72E-09 4.67E-09 3.70E-09 1.83E-09 1.91E-09 2.47E-09 3.25E-09
2.00E-09 4.12E-09 1.56E-08 1.54E-08 1.74E-08 1.68E-08 1.84E-08 1.73E-08
1.60E-08 1.57E-08 1.44E-08 1.66E-08 1.41E-08 1.32E-08 7.53E-08 3.32E-07
0.1875 0.3125 0.0625 1 1.14482E-06 kpt; spin; max resid(k); each
band:
1.52E-08 1.16E-08 1.52E-08 1.58E-08 1.58E-08 1.16E-08 1.15E-08 1.13E-08
1.07E-08 8.28E-09 9.32E-09 7.34E-09 7.06E-09 3.90E-09 8.19E-09 5.85E-09
6.13E-09 5.74E-09 8.63E-09 3.59E-09 2.53E-09 1.83E-09 2.02E-09 3.94E-09
1.87E-09 6.23E-09 1.49E-08 1.65E-08 1.85E-08 1.82E-08 1.71E-08 1.60E-08
1.49E-08 1.52E-08 1.28E-08 1.55E-08 1.28E-08 1.31E-08 2.43E-08 1.14E-06
0.3125 0.3125 0.0625 1 2.68051E-05 kpt; spin; max resid(k); each
band:
1.32E-08 9.13E-09 1.51E-08 1.63E-08 1.32E-08 1.28E-08 1.25E-08 1.29E-08
8.40E-09 9.89E-09 8.59E-09 8.86E-09 5.05E-09 7.47E-09 6.29E-09 6.31E-09
5.16E-09 6.15E-09 5.99E-09 3.53E-09 3.72E-09 2.46E-09 1.98E-09 3.08E-09
1.57E-09 6.59E-09 1.42E-08 1.48E-08 1.98E-08 1.88E-08 1.80E-08 1.62E-08
1.35E-08 1.51E-08 1.33E-08 1.77E-08 1.24E-08 2.16E-08 6.47E-06 2.68E-05
0.4375 0.3125 0.0625 1 4.68669E-06 kpt; spin; max resid(k); each
band:
1.21E-08 1.14E-08 1.45E-08 1.52E-08 1.28E-08 1.28E-08 1.32E-08 1.35E-08
9.02E-09 7.83E-09 1.03E-08 9.85E-09 6.30E-09 7.01E-09 5.91E-09 5.51E-09
5.68E-09 5.14E-09 4.31E-09 3.65E-09 3.40E-09 2.86E-09 2.09E-09 2.25E-09
3.20E-09 5.28E-09 1.40E-08 1.40E-08 1.97E-08 1.89E-08 1.81E-08 1.77E-08
1.48E-08 1.48E-08 1.46E-08 1.55E-08 1.44E-08 1.69E-08 2.17E-07 4.69E-06
0.1875 0.4375 0.0625 1 1.90019E-07 kpt; spin; max resid(k); each
band:
1.27E-08 1.16E-08 1.57E-08 1.66E-08 1.40E-08 1.29E-08 1.20E-08 1.30E-08
8.00E-09 6.44E-09 9.52E-09 9.00E-09 7.04E-09 5.55E-09 6.71E-09 6.45E-09
5.44E-09 5.86E-09 4.70E-09 3.40E-09 2.03E-09 1.76E-09 2.70E-09 3.55E-09
2.04E-09 4.36E-09 1.49E-08 1.49E-08 1.80E-08 1.68E-08 1.91E-08 1.74E-08
1.66E-08 1.52E-08 1.35E-08 1.59E-08 1.63E-08 1.68E-08 1.42E-07 1.90E-07
0.3125 0.4375 0.0625 1 5.82147E-04 kpt; spin; max resid(k); each
band:
1.21E-08 1.13E-08 1.47E-08 1.52E-08 1.29E-08 1.31E-08 1.28E-08 1.30E-08
1.02E-08 8.83E-09 9.09E-09 9.86E-09 5.74E-09 6.58E-09 6.29E-09 6.50E-09
4.37E-09 4.64E-09 3.72E-09 3.06E-09 3.71E-09 3.06E-09 2.22E-09 2.41E-09
3.19E-09 5.37E-09 1.39E-08 1.42E-08 1.99E-08 1.83E-08 1.83E-08 1.82E-08
1.56E-08 1.56E-08 1.36E-08 1.35E-08 1.75E-08 2.02E-08 5.56E-07 5.82E-04
0.4375 0.4375 0.0625 1 2.06264E-08 kpt; spin; max resid(k); each
band:
1.16E-08 1.03E-08 1.49E-08 1.50E-08 1.28E-08 1.32E-08 1.13E-08 1.08E-08
1.28E-08 1.15E-08 8.74E-09 9.53E-09 6.56E-09 6.79E-09 5.01E-09 5.11E-09
4.14E-09 3.68E-09 3.99E-09 2.78E-09 4.94E-09 4.13E-09 2.08E-09 1.95E-09
4.65E-09 5.57E-09 1.32E-08 1.34E-08 2.06E-08 1.99E-08 1.64E-08 1.66E-08
1.27E-08 1.09E-08 1.40E-08 1.72E-08 1.84E-08 1.48E-08 1.70E-08 1.52E-08
0.1875 0.1875 0.1875 1 3.94056E-06 kpt; spin; max resid(k); each
band:
1.52E-08 1.22E-08 1.51E-08 1.25E-08 1.88E-08 1.13E-08 1.30E-08 5.87E-09
9.82E-09 1.09E-08 8.29E-09 1.01E-08 5.40E-09 6.63E-09 5.43E-09 5.19E-09
7.14E-09 5.36E-09 9.06E-09 4.14E-09 1.85E-09 4.36E-09 1.54E-09 3.43E-09
1.97E-09 8.02E-09 1.37E-08 2.02E-08 1.78E-08 1.01E-08 1.85E-08 1.53E-08
1.67E-08 2.03E-08 1.09E-08 8.52E-09 1.44E-08 5.49E-08 2.04E-06 3.94E-06
0.3125 0.1875 0.1875 1 5.74336E-07 kpt; spin; max resid(k); each
band:
1.53E-08 1.12E-08 1.50E-08 1.30E-08 1.57E-08 1.17E-08 1.28E-08 8.41E-09
9.93E-09 8.21E-09 9.15E-09 7.36E-09 7.00E-09 7.86E-09 7.30E-09 5.93E-09
5.87E-09 5.23E-09 7.09E-09 3.85E-09 2.01E-09 2.27E-09 3.45E-09 3.33E-09
1.08E-09 6.57E-09 1.27E-08 1.81E-08 1.64E-08 1.89E-08 1.43E-08 1.71E-08
1.77E-08 1.72E-08 1.23E-08 1.19E-08 1.52E-08 1.36E-08 1.01E-07 5.74E-07
0.4375 0.1875 0.1875 1 9.02412E-06 kpt; spin; max resid(k); each
band:
1.31E-08 1.18E-08 1.55E-08 1.62E-08 1.20E-08 1.14E-08 1.24E-08 1.09E-08
9.74E-09 8.13E-09 8.53E-09 8.03E-09 7.59E-09 8.04E-09 6.59E-09 6.42E-09
5.25E-09 4.87E-09 4.50E-09 3.82E-09 1.67E-09 1.75E-09 3.25E-09 3.00E-09
2.09E-09 4.38E-09 1.30E-08 1.36E-08 1.93E-08 2.05E-08 1.71E-08 1.76E-08
1.54E-08 1.60E-08 1.42E-08 1.54E-08 1.38E-08 1.27E-08 3.63E-08 9.02E-06
0.3125 0.3125 0.1875 1 2.38126E-06 kpt; spin; max resid(k); each
band:
1.50E-08 9.76E-09 1.51E-08 1.53E-08 1.31E-08 1.21E-08 8.31E-09 1.26E-08
7.88E-09 8.60E-09 9.69E-09 7.96E-09 6.59E-09 7.91E-09 7.14E-09 6.25E-09
5.54E-09 4.48E-09 4.55E-09 3.77E-09 3.00E-09 2.17E-09 3.65E-09 2.26E-09
1.35E-09 6.50E-09 1.05E-08 1.34E-08 2.06E-08 1.94E-08 1.68E-08 1.71E-08
1.52E-08 1.54E-08 1.48E-08 1.39E-08 1.27E-08 1.60E-08 8.28E-07 2.38E-06
0.4375 0.3125 0.1875 1 3.67198E-07 kpt; spin; max resid(k); each
band:
1.32E-08 1.19E-08 1.47E-08 1.50E-08 1.15E-08 1.17E-08 9.15E-09 8.97E-09
1.14E-08 9.95E-09 9.08E-09 8.46E-09 6.49E-09 7.44E-09 5.98E-09 5.71E-09
5.60E-09 4.16E-09 4.19E-09 4.18E-09 2.54E-09 2.45E-09 2.76E-09 2.08E-09
2.79E-09 4.88E-09 1.09E-08 1.21E-08 2.05E-08 2.04E-08 1.63E-08 1.80E-08
1.40E-08 1.52E-08 1.47E-08 1.41E-08 1.36E-08 1.40E-08 5.32E-08 3.67E-07
0.3125 0.4375 0.1875 1 3.57179E-08 kpt; spin; max resid(k); each
band:
1.31E-08 1.17E-08 1.46E-08 1.50E-08 1.17E-08 1.19E-08 8.35E-09 8.65E-09
1.19E-08 1.09E-08 8.83E-09 8.38E-09 6.93E-09 7.25E-09 5.69E-09 5.59E-09
5.09E-09 4.03E-09 3.72E-09 3.66E-09 3.03E-09 2.34E-09 3.04E-09 2.27E-09
2.78E-09 4.95E-09 1.10E-08 1.22E-08 2.04E-08 2.00E-08 1.68E-08 1.74E-08
1.49E-08 1.54E-08 1.41E-08 1.20E-08 1.45E-08 1.26E-08 1.67E-08 3.57E-08
0.4375 0.4375 0.1875 1 2.01370E-08 kpt; spin; max resid(k); each
band:
1.18E-08 1.08E-08 1.48E-08 1.47E-08 1.17E-08 1.23E-08 8.50E-09 9.07E-09
1.10E-08 1.01E-08 9.53E-09 8.96E-09 6.40E-09 6.61E-09 4.76E-09 4.66E-09
4.78E-09 3.29E-09 3.95E-09 3.25E-09 4.48E-09 3.77E-09 2.15E-09 1.88E-09
3.94E-09 4.95E-09 1.01E-08 1.08E-08 2.01E-08 2.01E-08 1.68E-08 1.67E-08
1.33E-08 1.26E-08 1.35E-08 1.63E-08 1.71E-08 1.33E-08 1.82E-08 1.99E-08
0.3125 0.3125 0.3125 1 4.83246E-08 kpt; spin; max resid(k); each
band:
1.52E-08 9.50E-09 1.52E-08 1.43E-08 1.31E-08 1.05E-08 6.56E-09 7.43E-09
1.26E-08 6.72E-09 7.40E-09 7.48E-09 5.95E-09 9.23E-09 6.13E-09 5.81E-09
5.58E-09 3.98E-09 3.68E-09 3.16E-09 2.15E-09 1.78E-09 4.96E-09 1.89E-09
1.48E-09 6.27E-09 7.54E-09 1.13E-08 2.07E-08 1.78E-08 1.56E-08 1.33E-08
1.72E-08 1.60E-08 1.34E-08 1.34E-08 1.33E-08 1.66E-08 4.83E-08 1.41E-08
0.4375 0.3125 0.3125 1 6.02837E-08 kpt; spin; max resid(k); each
band:
1.37E-08 1.15E-08 1.45E-08 1.45E-08 1.04E-08 1.01E-08 7.77E-09 7.75E-09
1.04E-08 8.13E-09 6.76E-09 6.66E-09 6.34E-09 7.51E-09 5.61E-09 5.35E-09
5.47E-09 3.50E-09 4.26E-09 3.67E-09 2.34E-09 2.12E-09 3.23E-09 2.21E-09
2.75E-09 4.86E-09 7.89E-09 9.58E-09 1.88E-08 1.71E-08 1.53E-08 1.67E-08
1.41E-08 1.65E-08 1.39E-08 1.50E-08 1.35E-08 1.32E-08 1.45E-08 6.03E-08
0.4375 0.4375 0.3125 1 2.34354E-08 kpt; spin; max resid(k); each
band:
1.27E-08 1.13E-08 1.45E-08 1.40E-08 1.00E-08 1.03E-08 7.38E-09 7.92E-09
8.23E-09 6.75E-09 7.34E-09 6.50E-09 5.59E-09 5.96E-09 4.91E-09 4.72E-09
4.72E-09 3.21E-09 3.54E-09 3.41E-09 3.83E-09 2.93E-09 2.31E-09 2.03E-09
3.57E-09 4.66E-09 6.81E-09 7.76E-09 1.64E-08 1.54E-08 1.60E-08 1.61E-08
1.50E-08 1.38E-08 1.52E-08 1.41E-08 1.44E-08 1.45E-08 1.94E-08 2.34E-08
0.4375 0.4375 0.4375 1 2.57087E-08 kpt; spin; max resid(k); each
band:
1.33E-08 1.13E-08 1.37E-08 1.28E-08 8.68E-09 8.70E-09 7.18E-09 7.38E-09
6.76E-09 6.30E-09 5.29E-09 5.02E-09 4.82E-09 4.46E-09 5.28E-09 4.97E-09
3.90E-09 2.80E-09 2.89E-09 3.36E-09 2.91E-09 2.48E-09 2.37E-09 2.71E-09
3.84E-09 4.49E-09 5.19E-09 5.91E-09 1.31E-08 1.15E-08 1.33E-08 1.34E-08
1.57E-08 1.42E-08 1.50E-08 1.53E-08 1.45E-08 1.60E-08 2.52E-08 2.57E-08
reduced coordinates (array xred) for 8 atoms
0.136474757350 0.136474757350 0.136474757350
0.636474757350 0.363525242650 -0.136474757350
-0.136474757350 0.636474757350 0.363525242650
0.363525242650 -0.136474757350 0.636474757350
0.840988840578 0.840988840578 0.840988840578
1.340988840578 -0.340988840578 -0.840988840578
-0.840988840578 1.340988840578 -0.340988840577
-0.340988840578 -0.840988840578 1.340988840578
rms dE/dt= 1.9205E-04; max dE/dt= 2.0922E-04; dE/dt below (all hartree)
1 -0.000173181118 -0.000173181118 -0.000173181118
2 -0.000173181118 0.000173181118 0.000173181118
3 0.000173181118 -0.000173181118 0.000173181118
4 0.000173181118 0.000173181118 -0.000173181118
5 -0.000209221947 -0.000209221947 -0.000209221947
6 -0.000209221947 0.000209221947 0.000209221947
7 0.000209221947 -0.000209221947 0.000209221947
8 0.000209221947 0.000209221947 -0.000209221947
cartesian coordinates (angstrom) at end:
1 0.60318855014219 0.60318855014219 0.60318855014219
2 2.81307908907633 1.60670198879194 -0.60318855014219
3 -0.60318855014219 2.81307908907633 1.60670198879194
4 1.60670198879194 -0.60318855014219 2.81307908907633
5 3.71698656428281 3.71698656428281 3.71698656428281
6 5.92687710321695 -1.50709602534868 -3.71698656428281
7 -3.71698656428281 5.92687710321695 -1.50709602534868
8 -1.50709602534868 -3.71698656428281 5.92687710321695
cartesian forces (hartree/bohr) at end:
1 0.00002073485074 0.00002073485074 0.00002073485074
2 0.00002073485074 -0.00002073485074 -0.00002073485074
3 -0.00002073485074 0.00002073485074 -0.00002073485074
4 -0.00002073485074 -0.00002073485074 0.00002073485074
5 0.00002504999331 0.00002504999331 0.00002504999331
6 0.00002504999331 -0.00002504999331 -0.00002504999331
7 -0.00002504999331 0.00002504999331 -0.00002504999331
8 -0.00002504999331 -0.00002504999331 0.00002504999331
frms,max,avg= 2.2993871E-05 2.5049993E-05 0.000E+00 0.000E+00 0.000E+00
h/b
cartesian forces (eV/Angstrom) at end:
1 0.00106622882587 0.00106622882587 0.00106622882587
2 0.00106622882587 -0.00106622882587 -0.00106622882587
3 -0.00106622882587 0.00106622882587 -0.00106622882587
4 -0.00106622882587 -0.00106622882587 0.00106622882587
5 0.00128812236381 0.00128812236381 0.00128812236381
6 0.00128812236381 -0.00128812236381 -0.00128812236381
7 -0.00128812236381 0.00128812236381 -0.00128812236381
8 -0.00128812236381 -0.00128812236381 0.00128812236381
frms,max,avg= 1.1823923E-03 1.2881224E-03 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 8.352175769600 8.352175769600 8.352175769600 bohr
= 4.419781077868 4.419781077868 4.419781077868 angstroms
Fermi (or HOMO) energy (hartree) = 0.10231 Average Vxc (hartree)=
-0.49493
Eigenvalues (hartree) for nkpt= 24 k points:
kpt# 1, nband= 40, wtk= 0.01563, kpt= 0.0625 0.0625 0.0625 (reduced
coord)
-0.39422 -0.21402 -0.19751 -0.17270 -0.10681 -0.08735 -0.07268
-0.05187
-0.02805 -0.01505 -0.00612 -0.00298 0.00089 0.00979 0.00989
0.01142
0.02324 0.02863 0.03625 0.08767 0.09033 0.09568 0.10060
0.10123
0.11990 0.12721 0.13503 0.20410 0.21201 0.22490 0.23432
0.24122
0.26490 0.27385 0.28458 0.31956 0.33414 0.35475 0.39398
0.39549
kpt# 2, nband= 40, wtk= 0.04688, kpt= 0.1875 0.0625 0.0625 (reduced
coord)
-0.38558 -0.24006 -0.19559 -0.15936 -0.11359 -0.08321 -0.07201
-0.05638
-0.03841 -0.01606 -0.00460 0.00396 0.00590 0.01003 0.01236
0.01542
0.02331 0.02874 0.04196 0.08081 0.08628 0.09599 0.09936
0.10192
0.11460 0.12416 0.14569 0.19366 0.20296 0.21676 0.22255
0.24481
0.27139 0.28563 0.30145 0.32123 0.33239 0.35641 0.38433
0.39881
kpt# 3, nband= 40, wtk= 0.04688, kpt= 0.3125 0.0625 0.0625 (reduced
coord)
-0.36859 -0.27646 -0.18501 -0.14828 -0.11823 -0.09035 -0.07404
-0.05851
-0.03657 -0.02346 -0.00147 0.00283 0.00854 0.01142 0.01466
0.01947
0.02386 0.03672 0.04448 0.06902 0.08515 0.09200 0.09913
0.10231
0.11052 0.11762 0.15732 0.18749 0.19323 0.20377 0.23207
0.25169
0.27926 0.29227 0.30222 0.32789 0.34156 0.35135 0.37533
0.40218
kpt# 4, nband= 40, wtk= 0.04688, kpt= 0.4375 0.0625 0.0625 (reduced
coord)
-0.34384 -0.31244 -0.16973 -0.15331 -0.11258 -0.09844 -0.07430
-0.06812
-0.02782 -0.02138 -0.00462 0.00326 0.00667 0.01061 0.01372
0.01528
0.03000 0.03706 0.05223 0.06062 0.08598 0.08841 0.10039
0.10193
0.10815 0.11088 0.16512 0.17695 0.18822 0.19328 0.25740
0.27311
0.28320 0.29024 0.30736 0.32844 0.33428 0.35810 0.36562
0.39466
kpt# 5, nband= 40, wtk= 0.04688, kpt= 0.1875 0.1875 0.0625 (reduced
coord)
-0.37704 -0.24453 -0.21135 -0.15462 -0.11373 -0.09126 -0.07520
-0.05235
-0.03405 -0.01733 -0.00821 0.00535 0.00766 0.01038 0.01398
0.02101
0.02461 0.03280 0.04524 0.07977 0.08203 0.09064 0.09721
0.10198
0.11085 0.12417 0.14929 0.19117 0.20040 0.21383 0.22692
0.23908
0.27591 0.28548 0.29355 0.31790 0.33806 0.35285 0.39219
0.42559
kpt# 6, nband= 40, wtk= 0.04688, kpt= 0.3125 0.1875 0.0625 (reduced
coord)
-0.36024 -0.27122 -0.20814 -0.15338 -0.12151 -0.09267 -0.07506
-0.05204
-0.03562 -0.02140 -0.00434 0.00308 0.00714 0.01257 0.01985
0.02180
0.02792 0.03947 0.04771 0.06969 0.08189 0.08515 0.09592
0.10087
0.10766 0.11948 0.15834 0.18792 0.19959 0.21547 0.22900
0.24469
0.26059 0.27128 0.30339 0.32383 0.34661 0.37902 0.41157
0.42719
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,Min el dens= 9.2759E-04 el/bohr^3 at reduced coord. 0.1333 0.1333 0.1333
, next min= 9.2759E-04 el/bohr^3 at reduced coord. 0.8667 0.6333 0.3667
,Max el dens= 7.5866E-01 el/bohr^3 at reduced coord. 0.5833 0.4167 0.9167
, next max= 7.5866E-01 el/bohr^3 at reduced coord. 0.4167 0.9167 0.5833
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 1.08546848498052E+02
Hartree energy = 1.55288421820436E+01
XC energy = -4.99960560724197E+01
Ewald energy = -1.04902490388294E+02
PspCore energy = 2.09145826866380E+01
Loc. psp. energy= 6.55522326463719E+00
NL psp energy= -1.14506597350682E+02
>>>>>>>>> Etotal= -1.17859647180025E+02
Other information on the energy :
Total energy(eV)= -3.20712417644999E+03 ; Band energy (Ha)=
-1.6235457300E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.66651251E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.66651251E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.66651251E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.8451E-02
GPa]
- sigma(1 1)= 7.84514964E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.84514964E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.84514964E-02 sigma(2 1)= 0.00000000E+00
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 8.3521757696E+00 8.3521757696E+00 8.3521757696E+00 Bohr
amu 5.58470000E+01 2.80855000E+01
diemac 1.20000000E+01
dilatmx 1.10000000E+00
ecut 5.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -1.1785964718E+02
fcart 2.0734850744E-05 2.0734850744E-05 2.0734850744E-05
2.0734850744E-05 -2.0734850744E-05 -2.0734850744E-05
-2.0734850744E-05 2.0734850744E-05 -2.0734850744E-05
-2.0734850744E-05 -2.0734850744E-05 2.0734850744E-05
2.5049993309E-05 2.5049993309E-05 2.5049993309E-05
2.5049993309E-05 -2.5049993309E-05 -2.5049993309E-05
-2.5049993309E-05 2.5049993309E-05 -2.5049993309E-05
-2.5049993309E-05 -2.5049993309E-05 2.5049993309E-05
ionmov 3
kpt 6.25000000E-02 6.25000000E-02 6.25000000E-02
1.87500000E-01 6.25000000E-02 6.25000000E-02
3.12500000E-01 6.25000000E-02 6.25000000E-02
4.37500000E-01 6.25000000E-02 6.25000000E-02
1.87500000E-01 1.87500000E-01 6.25000000E-02
3.12500000E-01 1.87500000E-01 6.25000000E-02
4.37500000E-01 1.87500000E-01 6.25000000E-02
1.87500000E-01 3.12500000E-01 6.25000000E-02
3.12500000E-01 3.12500000E-01 6.25000000E-02
4.37500000E-01 3.12500000E-01 6.25000000E-02
1.87500000E-01 4.37500000E-01 6.25000000E-02
3.12500000E-01 4.37500000E-01 6.25000000E-02
4.37500000E-01 4.37500000E-01 6.25000000E-02
1.87500000E-01 1.87500000E-01 1.87500000E-01
3.12500000E-01 1.87500000E-01 1.87500000E-01
4.37500000E-01 1.87500000E-01 1.87500000E-01
3.12500000E-01 3.12500000E-01 1.87500000E-01
4.37500000E-01 3.12500000E-01 1.87500000E-01
3.12500000E-01 4.37500000E-01 1.87500000E-01
4.37500000E-01 4.37500000E-01 1.87500000E-01
3.12500000E-01 3.12500000E-01 3.12500000E-01
4.37500000E-01 3.12500000E-01 3.12500000E-01
4.37500000E-01 4.37500000E-01 3.12500000E-01
4.37500000E-01 4.37500000E-01 4.37500000E-01
kptrlen 6.68174062E+01
kptopt 1
kptrlatt 8 0 0 0 8 0 0 0 8
P mkmem 24
natom 8
nband 40
ngfft 60 60 60
nkpt 24
nstep 1000
nsym 12
ntime 200
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 198
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
strten 2.6665125117E-06 2.6665125117E-06 2.6665125117E-06
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
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 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
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000
0.0000000 0.5000000 0.5000000 0.5000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000
toldfe 1.00000000E-05 Hartree
typat 1 1 1 1 2 2 2 2
wtk 0.01563 0.04688 0.04688 0.04688 0.04688 0.04688
0.04688 0.04688 0.04688 0.04688 0.04688 0.04688
0.04688 0.01563 0.04688 0.04688 0.04688 0.04688
0.04688 0.04688 0.01563 0.04688 0.04688 0.01563
xangst 6.0318855014E-01 6.0318855014E-01 6.0318855014E-01
2.8130790891E+00 1.6067019888E+00 -6.0318855014E-01
-6.0318855014E-01 2.8130790891E+00 1.6067019888E+00
1.6067019888E+00 -6.0318855014E-01 2.8130790891E+00
3.7169865643E+00 3.7169865643E+00 3.7169865643E+00
5.9268771032E+00 -1.5070960253E+00 -3.7169865643E+00
-3.7169865643E+00 5.9268771032E+00 -1.5070960253E+00
-1.5070960253E+00 -3.7169865643E+00 5.9268771032E+00
xcart 1.1398611615E+00 1.1398611615E+00 1.1398611615E+00
5.3159490463E+00 3.0362267233E+00 -1.1398611615E+00
-1.1398611615E+00 5.3159490463E+00 3.0362267233E+00
3.0362267233E+00 -1.1398611615E+00 5.3159490463E+00
7.0240866168E+00 7.0240866168E+00 7.0240866168E+00
1.1200174502E+01 -2.8479987320E+00 -7.0240866168E+00
-7.0240866168E+00 1.1200174502E+01 -2.8479987320E+00
-2.8479987320E+00 -7.0240866168E+00 1.1200174502E+01
xred 1.3647475735E-01 1.3647475735E-01 1.3647475735E-01
6.3647475735E-01 3.6352524265E-01 -1.3647475735E-01
-1.3647475735E-01 6.3647475735E-01 3.6352524265E-01
3.6352524265E-01 -1.3647475735E-01 6.3647475735E-01
8.4098884058E-01 8.4098884058E-01 8.4098884058E-01
1.3409888406E+00 -3.4098884058E-01 -8.4098884058E-01
-8.4098884058E-01 1.3409888406E+00 -3.4098884058E-01
-3.4098884058E-01 -8.4098884058E-01 1.3409888406E+00
znucl 26.00000 14.00000
================================================================================
- Total cpu time (s,m,h): 7446.7 124.11 2.069
- Total wall clock time (s,m,h): 7446.9 124.12 2.069
- 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) 3754.909 50.4 3749.833 50.4 76800
- projbd 1470.130 19.7 1463.373 19.7 122880
- nonlop(apply) 1178.174 15.8 1180.844 15.9 76800
- cgwf-O(npw) 288.081 3.9 297.729 4.0 -1
- vtowfk(ssdiag) 254.806 3.4 254.743 3.4 -1
- fourwf(den) 223.990 3.0 224.070 3.0 8064
- nonlop(forces) 183.046 2.5 183.107 2.5 8064
- 50 others 94.526 1.3 93.899 1.3
- subtotal 7447.662 100.0 7447.598 100.0
================================================================================
Calculation completed.
Delivered 0 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7446.7 wall= 7446.9
Attachment:
FeSi(ferro-ma)relax.in
Description: 3099062307-FeSi(ferro-ma)relax.in
Version 4.6.3 of ABINIT
(sequential version, prepared for a P6/Linux computer)
Copyright (C) 1998-2005 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.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Thu 5 Jul 2007.
- input file -> ../FeSimrelax.in
- output file -> FeSimrelaxx.out
- root for input files -> FeSimrelaxxi
- root for output files -> FeSimrelaxxo
Magnetic group, Shubnikov type III
Fedorov space group P2_1 2_1 2_1 (# 19); Bravais mP (primitive monocl.)
Magnetic point group 2'2'2 (# 7)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 3 iscf = 5 ixc =
1
lmnmax = 2 lnmax = 2 mband = 40 mffmem =
1
P mgfft = 60 mkmem = 54 mpssoang= 3 mpw =
11410
mqgrid = 1201 natom = 8 nfft = 216000 nkpt =
54
nloalg = 4 nspden = 2 nspinor = 1 nsppol =
2
nsym = 4 n1xccc = 2501 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 831.167 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 752.126 Mbytes ; DEN or POT disk file : 3.298 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 8.3524579683E+00 8.3477568453E+00 8.3529882701E+00 Bohr
amu 5.58470000E+01 2.80855000E+01
diemac 1.20000000E+01
dilatmx 1.05000000E+00
ecut 5.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
ionmov 3
kpt 8.33333333E-02 8.33333333E-02 8.33333333E-02
2.50000000E-01 8.33333333E-02 8.33333333E-02
4.16666667E-01 8.33333333E-02 8.33333333E-02
-4.16666667E-01 8.33333333E-02 8.33333333E-02
-2.50000000E-01 8.33333333E-02 8.33333333E-02
-8.33333333E-02 8.33333333E-02 8.33333333E-02
8.33333333E-02 2.50000000E-01 8.33333333E-02
2.50000000E-01 2.50000000E-01 8.33333333E-02
4.16666667E-01 2.50000000E-01 8.33333333E-02
-4.16666667E-01 2.50000000E-01 8.33333333E-02
-2.50000000E-01 2.50000000E-01 8.33333333E-02
-8.33333333E-02 2.50000000E-01 8.33333333E-02
8.33333333E-02 4.16666667E-01 8.33333333E-02
2.50000000E-01 4.16666667E-01 8.33333333E-02
4.16666667E-01 4.16666667E-01 8.33333333E-02
-4.16666667E-01 4.16666667E-01 8.33333333E-02
-2.50000000E-01 4.16666667E-01 8.33333333E-02
-8.33333333E-02 4.16666667E-01 8.33333333E-02
8.33333333E-02 8.33333333E-02 2.50000000E-01
2.50000000E-01 8.33333333E-02 2.50000000E-01
4.16666667E-01 8.33333333E-02 2.50000000E-01
-4.16666667E-01 8.33333333E-02 2.50000000E-01
-2.50000000E-01 8.33333333E-02 2.50000000E-01
-8.33333333E-02 8.33333333E-02 2.50000000E-01
8.33333333E-02 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
4.16666667E-01 2.50000000E-01 2.50000000E-01
-4.16666667E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-8.33333333E-02 2.50000000E-01 2.50000000E-01
8.33333333E-02 4.16666667E-01 2.50000000E-01
2.50000000E-01 4.16666667E-01 2.50000000E-01
4.16666667E-01 4.16666667E-01 2.50000000E-01
-4.16666667E-01 4.16666667E-01 2.50000000E-01
-2.50000000E-01 4.16666667E-01 2.50000000E-01
-8.33333333E-02 4.16666667E-01 2.50000000E-01
8.33333333E-02 8.33333333E-02 4.16666667E-01
2.50000000E-01 8.33333333E-02 4.16666667E-01
4.16666667E-01 8.33333333E-02 4.16666667E-01
-4.16666667E-01 8.33333333E-02 4.16666667E-01
-2.50000000E-01 8.33333333E-02 4.16666667E-01
-8.33333333E-02 8.33333333E-02 4.16666667E-01
8.33333333E-02 2.50000000E-01 4.16666667E-01
2.50000000E-01 2.50000000E-01 4.16666667E-01
4.16666667E-01 2.50000000E-01 4.16666667E-01
-4.16666667E-01 2.50000000E-01 4.16666667E-01
-2.50000000E-01 2.50000000E-01 4.16666667E-01
-8.33333333E-02 2.50000000E-01 4.16666667E-01
8.33333333E-02 4.16666667E-01 4.16666667E-01
2.50000000E-01 4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 5.00865411E+01
kptopt 1
kptrlatt 6 0 0 0 6 0 0 0 6
P mkmem 54
natom 8
nband 40
ngfft 60 60 60
nkpt 54
nspden 2
nsppol 2
nstep 1000
nsym 4
ntime 70
ntypat 2
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
ptgroupma 7
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 19
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -2.0000000000E+00
symafm 1 -1 1 -1
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
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000
toldfe 1.00000000E-06 Hartree
typat 1 1 1 1 2 2 2 2
wtk 0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852
outvar1 : prtvol=0, do not print more k-points.
xangst 1.6051412768E+00 1.6058778966E+00 1.6061273629E+00
-1.6051412768E+00 3.8145992385E+00 6.0397815444E-01
6.0482392866E-01 -1.6058778966E+00 3.8162328802E+00
3.8151064823E+00 6.0284344534E-01 -1.6061273629E+00
-1.5065329127E+00 -1.5071745975E+00 -1.5067396001E+00
1.5065329127E+00 7.0154674440E-01 3.7168451174E+00
3.7164981182E+00 1.5071745975E+00 7.0336591724E-01
7.0343229280E-01 3.7158959394E+00 1.5067396001E+00
xcart 3.0332774051E+00 3.0346694147E+00 3.0351408377E+00
-3.0332774051E+00 7.2085478373E+00 1.1413532974E+00
1.1429515790E+00 -3.0346694147E+00 7.2116349728E+00
7.2095063893E+00 1.1392090079E+00 -3.0351408377E+00
-2.8469346033E+00 -2.8481472119E+00 -2.8473251858E+00
2.8469346033E+00 1.3257312108E+00 7.0238193209E+00
7.0231635874E+00 2.8481472118E+00 1.3291689492E+00
1.3292943809E+00 7.0220256345E+00 2.8473251858E+00
xred 3.6315985266E-01 3.6353112230E-01 3.6335988266E-01
-3.6315985266E-01 8.6353112230E-01 1.3664011734E-01
1.3684014734E-01 -3.6353112230E-01 8.6335988266E-01
8.6315985266E-01 1.3646887769E-01 -3.6335988266E-01
-3.4084991677E-01 -3.4118713142E-01 -3.4087503702E-01
3.4084991677E-01 1.5881286858E-01 8.4087503702E-01
8.4084991677E-01 3.4118713142E-01 1.5912496298E-01
1.5915008323E-01 8.4118713142E-01 3.4087503702E-01
znucl 26.00000 14.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 8.3524580 0.0000000 0.0000000 G(1)= 0.1197252 0.0000000
0.0000000
R(2)= 0.0000000 8.3477568 0.0000000 G(2)= 0.0000000 0.1197927
0.0000000
R(3)= 0.0000000 0.0000000 8.3529883 G(3)= 0.0000000 0.0000000
0.1197176
Unit cell volume ucvol= 5.8240616E+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= 60 60 60
ecut(hartree)= 55.125 => boxcut(ratio)= 2.14917
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is ../../Psps_for_tests/26fe.pspnc
- pspatm: opening atomic psp file ../../Psps_for_tests/26fe.pspnc
Troullier-Martins psp for element Fe Thu Oct 27 17:35:05 EDT 1994
26.00000 8.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.333 10.868 0 2.2918558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 1.213 4.197 1 2.8345121 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 18.664 23.972 1 2.2918558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.56404770202776 2.06158206779471 6.88331421535388
rchrg,fchrg,qchrg
pspatm: epsatm= 62.03296659
--- l ekb(1:nproj) -->
1 1.561134
2 -8.115829
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../../Psps_for_tests/14si.pspnc
- pspatm: opening atomic psp file ../../Psps_for_tests/14si.pspnc
Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.80626423934776 0.22824404341771 1.17378968127746
rchrg,fchrg,qchrg
pspatm: epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
1.21856326E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 40 bands with npw= 11343 for ikpt= 1
P newkpt: treating 40 bands with npw= 11378 for ikpt= 2
P newkpt: treating 40 bands with npw= 11377 for ikpt= 3
P newkpt: treating 40 bands with npw= 11377 for ikpt= 4
P newkpt: treating 40 bands with npw= 11378 for ikpt= 5
P newkpt: treating 40 bands with npw= 11343 for ikpt= 6
P newkpt: treating 40 bands with npw= 11378 for ikpt= 7
P newkpt: treating 40 bands with npw= 11382 for ikpt= 8
P newkpt: treating 40 bands with npw= 11385 for ikpt= 9
P newkpt: treating 40 bands with npw= 11385 for ikpt= 10
P newkpt: treating 40 bands with npw= 11382 for ikpt= 11
P newkpt: treating 40 bands with npw= 11378 for ikpt= 12
P newkpt: treating 40 bands with npw= 11381 for ikpt= 13
P newkpt: treating 40 bands with npw= 11388 for ikpt= 14
P newkpt: treating 40 bands with npw= 11385 for ikpt= 15
P newkpt: treating 40 bands with npw= 11385 for ikpt= 16
P newkpt: treating 40 bands with npw= 11388 for ikpt= 17
P newkpt: treating 40 bands with npw= 11381 for ikpt= 18
P newkpt: treating 40 bands with npw= 11377 for ikpt= 19
P newkpt: treating 40 bands with npw= 11379 for ikpt= 20
P newkpt: treating 40 bands with npw= 11386 for ikpt= 21
P newkpt: treating 40 bands with npw= 11386 for ikpt= 22
P newkpt: treating 40 bands with npw= 11379 for ikpt= 23
P newkpt: treating 40 bands with npw= 11377 for ikpt= 24
P newkpt: treating 40 bands with npw= 11381 for ikpt= 25
P newkpt: treating 40 bands with npw= 11399 for ikpt= 26
P newkpt: treating 40 bands with npw= 11395 for ikpt= 27
P newkpt: treating 40 bands with npw= 11395 for ikpt= 28
P newkpt: treating 40 bands with npw= 11399 for ikpt= 29
P newkpt: treating 40 bands with npw= 11381 for ikpt= 30
P newkpt: treating 40 bands with npw= 11388 for ikpt= 31
P newkpt: treating 40 bands with npw= 11391 for ikpt= 32
P newkpt: treating 40 bands with npw= 11408 for ikpt= 33
P newkpt: treating 40 bands with npw= 11408 for ikpt= 34
P newkpt: treating 40 bands with npw= 11391 for ikpt= 35
P newkpt: treating 40 bands with npw= 11388 for ikpt= 36
P newkpt: treating 40 bands with npw= 11377 for ikpt= 37
P newkpt: treating 40 bands with npw= 11386 for ikpt= 38
P newkpt: treating 40 bands with npw= 11386 for ikpt= 39
P newkpt: treating 40 bands with npw= 11386 for ikpt= 40
P newkpt: treating 40 bands with npw= 11386 for ikpt= 41
P newkpt: treating 40 bands with npw= 11377 for ikpt= 42
P newkpt: treating 40 bands with npw= 11385 for ikpt= 43
P newkpt: treating 40 bands with npw= 11397 for ikpt= 44
P newkpt: treating 40 bands with npw= 11410 for ikpt= 45
P newkpt: treating 40 bands with npw= 11410 for ikpt= 46
P newkpt: treating 40 bands with npw= 11397 for ikpt= 47
P newkpt: treating 40 bands with npw= 11385 for ikpt= 48
P newkpt: treating 40 bands with npw= 11385 for ikpt= 49
P newkpt: treating 40 bands with npw= 11408 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
P newkpt: treating 40 bands with npw= 11343 for ikpt= 1
P newkpt: treating 40 bands with npw= 11378 for ikpt= 2
P newkpt: treating 40 bands with npw= 11377 for ikpt= 3
P newkpt: treating 40 bands with npw= 11377 for ikpt= 4
P newkpt: treating 40 bands with npw= 11378 for ikpt= 5
P newkpt: treating 40 bands with npw= 11343 for ikpt= 6
P newkpt: treating 40 bands with npw= 11378 for ikpt= 7
P newkpt: treating 40 bands with npw= 11382 for ikpt= 8
P newkpt: treating 40 bands with npw= 11385 for ikpt= 9
P newkpt: treating 40 bands with npw= 11385 for ikpt= 10
P newkpt: treating 40 bands with npw= 11382 for ikpt= 11
P newkpt: treating 40 bands with npw= 11378 for ikpt= 12
P newkpt: treating 40 bands with npw= 11381 for ikpt= 13
P newkpt: treating 40 bands with npw= 11388 for ikpt= 14
P newkpt: treating 40 bands with npw= 11385 for ikpt= 15
P newkpt: treating 40 bands with npw= 11385 for ikpt= 16
P newkpt: treating 40 bands with npw= 11388 for ikpt= 17
P newkpt: treating 40 bands with npw= 11381 for ikpt= 18
P newkpt: treating 40 bands with npw= 11377 for ikpt= 19
P newkpt: treating 40 bands with npw= 11379 for ikpt= 20
P newkpt: treating 40 bands with npw= 11386 for ikpt= 21
P newkpt: treating 40 bands with npw= 11386 for ikpt= 22
P newkpt: treating 40 bands with npw= 11379 for ikpt= 23
P newkpt: treating 40 bands with npw= 11377 for ikpt= 24
P newkpt: treating 40 bands with npw= 11381 for ikpt= 25
P newkpt: treating 40 bands with npw= 11399 for ikpt= 26
P newkpt: treating 40 bands with npw= 11395 for ikpt= 27
P newkpt: treating 40 bands with npw= 11395 for ikpt= 28
P newkpt: treating 40 bands with npw= 11399 for ikpt= 29
P newkpt: treating 40 bands with npw= 11381 for ikpt= 30
P newkpt: treating 40 bands with npw= 11388 for ikpt= 31
P newkpt: treating 40 bands with npw= 11391 for ikpt= 32
P newkpt: treating 40 bands with npw= 11408 for ikpt= 33
P newkpt: treating 40 bands with npw= 11408 for ikpt= 34
P newkpt: treating 40 bands with npw= 11391 for ikpt= 35
P newkpt: treating 40 bands with npw= 11388 for ikpt= 36
P newkpt: treating 40 bands with npw= 11377 for ikpt= 37
P newkpt: treating 40 bands with npw= 11386 for ikpt= 38
P newkpt: treating 40 bands with npw= 11386 for ikpt= 39
P newkpt: treating 40 bands with npw= 11386 for ikpt= 40
P newkpt: treating 40 bands with npw= 11386 for ikpt= 41
P newkpt: treating 40 bands with npw= 11377 for ikpt= 42
P newkpt: treating 40 bands with npw= 11385 for ikpt= 43
P newkpt: treating 40 bands with npw= 11397 for ikpt= 44
P newkpt: treating 40 bands with npw= 11410 for ikpt= 45
P newkpt: treating 40 bands with npw= 11410 for ikpt= 46
P newkpt: treating 40 bands with npw= 11397 for ikpt= 47
P newkpt: treating 40 bands with npw= 11385 for ikpt= 48
P newkpt: treating 40 bands with npw= 11385 for ikpt= 49
P newkpt: treating 40 bands with npw= 11408 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 11386.852 11386.844
================================================================================
BROYDEN STEP NUMBER 0
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -101.65419404746 -1.017E+02 3.989E-01 2.133E+05 3.722E-01
3.722E-01
ETOT 2 -81.888336142402 1.977E+01 9.773E-02 6.016E+05 2.752E-01
1.000E-01
ETOT 3 -116.40493470601 -3.452E+01 1.520E-01 1.479E+03 6.909E-02
1.358E-01
ETOT 4 -117.76206249351 -1.357E+00 5.786E-02 6.352E+02 1.576E-01
2.647E-02
ETOT 5 -117.81236046455 -5.030E-02 3.329E-02 5.340E+02 2.088E-02
8.314E-03
ETOT 6 -117.82308064526 -1.072E-02 9.949E-03 2.910E+02 1.798E-03
8.311E-03
ETOT 7 -117.82556693646 -2.486E-03 3.484E-03 2.286E+02 1.420E-03
8.827E-03
ETOT 8 -117.78401481005 4.155E-02 2.445E-03 1.165E+03 6.768E-03
5.418E-03
ETOT 9 -117.83235268896 -4.834E-02 1.742E-03 1.433E+02 6.180E-03
8.764E-03
ETOT 10 -117.82874903292 3.604E-03 9.202E-04 2.596E+02 3.905E-03
5.622E-03
ETOT 11 -117.83894593181 -1.020E-02 6.810E-04 5.901E+01 1.786E-03
5.344E-03
ETOT 12 -117.84203698443 -3.091E-03 2.771E-04 4.282E+01 2.095E-03
5.012E-03
ETOT 13 -117.84923157398 -7.195E-03 3.789E-04 3.311E+01 4.083E-03
6.274E-03
ETOT 14 -117.85006409596 -8.325E-04 2.133E-04 4.583E+01 2.727E-03
8.601E-03
ETOT 15 -117.84114514207 8.919E-03 1.415E-04 2.677E+02 4.123E-03
4.478E-03
ETOT 16 -117.85354051365 -1.240E-02 1.690E-04 3.740E+01 1.733E-03
3.728E-03
ETOT 17 -117.85550063804 -1.960E-03 7.988E-05 1.914E+01 2.535E-03
4.362E-03
ETOT 18 -117.85819931409 -2.699E-03 1.015E-04 1.266E+01 5.410E-03
1.048E-03
ETOT 19 -117.85878991237 -5.906E-04 7.113E-05 1.134E+01 5.335E-04
1.277E-03
ETOT 20 -117.85881449706 -2.458E-05 9.948E-05 1.260E+01 7.908E-04
6.326E-04
ETOT 21 -117.85908059530 -2.661E-04 6.065E-05 7.675E+00 1.053E-03
1.685E-03
ETOT 22 -117.85855254651 5.280E-04 8.551E-05 1.991E+01 6.973E-04
9.878E-04
ETOT 23 -117.85943937836 -8.868E-04 5.581E-05 1.955E+00 6.698E-04
3.493E-04
ETOT 24 -117.85947115569 -3.178E-05 7.521E-05 1.415E+00 3.903E-04
4.041E-04
ETOT 25 -117.85922443086 2.467E-04 5.532E-05 6.957E+00 1.764E-04
4.666E-04
ETOT 26 -117.85954243460 -3.180E-04 6.539E-05 4.268E-01 2.665E-04
3.518E-04
ETOT 27 -117.85956214340 -1.971E-05 5.160E-05 2.463E-01 9.322E-05
4.027E-04
ETOT 28 -117.85953126440 3.088E-05 5.844E-05 1.129E+00 3.783E-04
1.675E-04
ETOT 29 -117.85956762968 -3.637E-05 4.427E-05 5.183E-01 1.187E-04
1.946E-04
ETOT 30 -117.85959040805 -2.278E-05 4.895E-05 1.206E-01 1.121E-04
3.067E-04
ETOT 31 -117.85959736096 -6.953E-06 3.702E-05 1.306E-01 1.420E-04
2.137E-04
ETOT 32 -117.85960457789 -7.217E-06 4.022E-05 1.816E-01 1.305E-04
3.383E-04
ETOT 33 -117.85956218067 4.240E-05 2.948E-05 1.171E+00 2.183E-04
3.407E-04
ETOT 34 -117.85961809682 -5.592E-05 3.211E-05 1.459E-01 1.162E-04
3.109E-04
ETOT 35 -117.85962618945 -8.093E-06 2.277E-05 1.547E-01 1.311E-04
2.243E-04
ETOT 36 -117.85961947891 6.711E-06 2.431E-05 3.287E-01 2.001E-04
4.244E-04
ETOT 37 -117.85962632095 -6.842E-06 1.691E-05 2.068E-01 4.343E-05
3.809E-04
ETOT 38 -117.85963563864 -9.318E-06 1.792E-05 2.846E-02 1.125E-04
3.905E-04
ETOT 39 -117.85963580189 -1.632E-07 1.229E-05 3.753E-02 1.864E-04
3.096E-04
ETOT 40 -117.85963633123 -5.293E-07 1.296E-05 1.951E-02 8.150E-05
3.315E-04
At SCF step 40, etot is converged :
for the second time, diff in etot= 5.293E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.62202051E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.68905108E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.92213345E-08 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.03327740512852E+00 3.03466941468464E+00 3.03514083769203E+00
-3.03327740513451E+00 7.20854783732965E+00 1.14135329736639E+00
1.14295157901842E+00 -3.03466941469880E+00 7.21163497275709E+00
7.20950638928144E+00 1.13920900794622E+00 -3.03514083769868E+00
-2.84693460328775E+00 -2.84814721185294E+00 -2.84732518582326E+00
2.84693460328177E+00 1.32573121079208E+00 7.02381932088168E+00
7.02316358743469E+00 2.84814721183878E+00 1.32916894924180E+00
1.32929438086517E+00 7.02202563448380E+00 2.84732518581662E+00
Cartesian forces (hart/bohr); max,rms= 3.31472E-04 1.81083E-04 (free atoms)
3.31471945789381E-04 3.63158896735500E-05 2.44769544735087E-04
-3.31471945789381E-04 3.63158896735500E-05 -2.44769544735087E-04
-3.31471945789381E-04 -3.63158896735500E-05 2.44769544735087E-04
3.31471945789381E-04 -3.63158896735500E-05 -2.44769544735087E-04
-1.28216680724288E-04 -3.13270506878580E-05 -9.06677567758458E-05
1.28216680724288E-04 -3.13270506878580E-05 9.06677567758458E-05
1.28216680724288E-04 3.13270506878580E-05 -9.06677567758458E-05
-1.28216680724288E-04 3.13270506878580E-05 9.06677567758458E-05
At the end of Broyden step 0, total energy= -1.17859636331227E+02 Ha.
BROYDEN STEP NUMBER 1
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -117.85957953807 -1.179E+02 1.043E-05 1.271E+00 2.882E-04
6.196E-04
ETOT 2 -117.85856372238 1.016E-03 7.160E-06 2.237E+01 2.329E-04
3.868E-04
ETOT 3 -117.85963844371 -1.075E-03 4.496E-06 4.587E-03 3.084E-04
6.951E-04
ETOT 4 -117.85963864973 -2.060E-07 5.017E-06 3.980E-03 3.598E-04
3.353E-04
ETOT 5 -117.85963874360 -9.387E-08 3.110E-06 1.457E-03 2.627E-05
3.616E-04
At SCF step 5, etot is converged :
for the second time, diff in etot= 9.387E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.09061976E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.26782449E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.08762626E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.03360887707577E+00 3.03470573057182E+00 3.03538560724430E+00
-3.03360887707883E+00 7.20858415322182E+00 1.14110852781412E+00
1.14262010707117E+00 -3.03470573059096E+00 7.21187974229430E+00
7.20983786122577E+00 1.13917269205904E+00 -3.03538560723588E+00
-2.84706281996702E+00 -2.84817853890612E+00 -2.84741585357251E+00
2.84706281996395E+00 1.32569988374388E+00 7.02390998863092E+00
7.02329180411395E+00 2.84817853888698E+00 1.32907828147749E+00
1.32916616418298E+00 7.02205696153698E+00 2.84741585358092E+00
Cartesian forces (hart/bohr); max,rms= 3.61562E-04 1.69939E-04 (free atoms)
3.61562486696458E-04 -5.60867766385653E-05 1.88991877703298E-04
-3.61562486696458E-04 -5.60867766385653E-05 -1.88991877703298E-04
-3.61562486696458E-04 5.60867766385653E-05 1.88991877703298E-04
3.61562486696458E-04 5.60867766385653E-05 -1.88991877703298E-04
-4.91301765418468E-05 8.11069489320274E-06 -3.47200620099453E-05
4.91301765418468E-05 8.11069489320274E-06 3.47200620099453E-05
4.91301765418468E-05 -8.11069489320274E-06 -3.47200620099453E-05
-4.91301765418468E-05 -8.11069489320274E-06 3.47200620099453E-05
At the end of Broyden step 1, total energy= -1.17859638743597E+02 Ha.
BROYDEN STEP NUMBER 2
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -117.85963190108 -1.179E+02 3.262E-06 1.271E-01 1.020E-03
1.382E-03
ETOT 2 -117.85963664738 -4.746E-06 2.418E-06 5.576E-02 8.573E-04
5.242E-04
ETOT 3 -117.85963901172 -2.364E-06 1.742E-06 2.440E-02 2.028E-04
7.270E-04
ETOT 4 -117.85963635706 2.655E-06 1.579E-06 8.488E-02 4.517E-04
2.754E-04
ETOT 5 -117.85963960380 -3.247E-06 1.097E-06 1.428E-02 2.798E-04
5.552E-04
ETOT 6 -117.85963987122 -2.674E-07 1.055E-06 9.918E-03 1.919E-04
3.633E-04
ETOT 7 -117.85964041911 -5.479E-07 7.135E-07 7.851E-05 3.035E-04
8.423E-05
At SCF step 7, etot is converged :
for the second time, diff in etot= 5.479E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.53948374E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.02412381E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.42075112E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.03501045925539E+00 3.03462001003610E+00 3.03622560868006E+00
-3.03501045925845E+00 7.20849843268610E+00 1.14026852637835E+00
1.14121852489155E+00 -3.03462001005524E+00 7.21271974373006E+00
7.21123944340539E+00 1.13925841259476E+00 -3.03622560867165E+00
-2.84737815147366E+00 -2.84820527221558E+00 -2.84763879146438E+00
2.84737815147059E+00 1.32567315043442E+00 7.02413292652280E+00
7.02360713562059E+00 2.84820527219643E+00 1.32885534358562E+00
1.32885083267634E+00 7.02208369484643E+00 2.84763879147279E+00
Cartesian forces (hart/bohr); max,rms= 8.42319E-05 4.50247E-05 (free atoms)
5.97748136084158E-05 -2.00723753652378E-05 1.53358539465290E-05
-5.97748136084158E-05 -2.00723753652378E-05 -1.53358539465290E-05
-5.97748136084158E-05 2.00723753652378E-05 1.53358539465290E-05
5.97748136084158E-05 2.00723753652378E-05 -1.53358539465290E-05
-2.35484288963853E-05 8.42318713290713E-05 -1.73973956349182E-05
2.35484288963853E-05 8.42318713290713E-05 1.73973956349182E-05
2.35484288963853E-05 -8.42318713290713E-05 -1.73973956349182E-05
-2.35484288963853E-05 -8.42318713290713E-05 1.73973956349182E-05
At the end of Broyden step 2, total energy= -1.17859640419114E+02 Ha.
BROYDEN STEP NUMBER 3
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -117.85964038740 -1.179E+02 5.813E-07 3.413E-03 2.138E-04
2.736E-04
ETOT 2 -117.85964042516 -3.776E-08 3.893E-07 3.587E-03 1.128E-04
1.608E-04
ETOT 3 -117.85964050752 -8.236E-08 2.859E-07 1.584E-03 2.650E-05
1.873E-04
At SCF step 3, etot is converged :
for the second time, diff in etot= 8.236E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.56273714E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.12300776E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.10605681E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.03523975207449E+00 3.03459946094100E+00 3.03634954192808E+00
-3.03523975207756E+00 7.20847788359101E+00 1.14014459313034E+00
1.14098923207244E+00 -3.03459946096015E+00 7.21284367697808E+00
7.21146873622449E+00 1.13927896168985E+00 -3.03634954191966E+00
-2.84745305258482E+00 -2.84811696463417E+00 -2.84769261210667E+00
2.84745305258175E+00 1.32576145801584E+00 7.02418674716509E+00
7.02368203673175E+00 2.84811696461502E+00 1.32880152294333E+00
1.32877593156518E+00 7.02199538726502E+00 2.84769261211508E+00
Cartesian forces (hart/bohr); max,rms= 1.87280E-04 9.36160E-05 (free atoms)
1.87280115458707E-04 -1.74372716635243E-05 8.50169523339589E-05
-1.87280115458707E-04 -1.74372716635243E-05 -8.50169523339589E-05
-1.87280115458707E-04 1.74372716635243E-05 8.50169523339589E-05
1.87280115458707E-04 1.74372716635243E-05 -8.50169523339589E-05
-1.96305529701055E-05 9.55689807087158E-05 -2.14276564737315E-05
1.96305529701055E-05 9.55689807087158E-05 2.14276564737315E-05
1.96305529701055E-05 -9.55689807087158E-05 -2.14276564737315E-05
-1.96305529701055E-05 -9.55689807087158E-05 2.14276564737315E-05
At the end of Broyden step 3, total energy= -1.17859640507522E+02 Ha.
BROYDEN STEP NUMBER 4
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -117.85963598899 -1.179E+02 2.704E-07 1.004E-01 5.300E-05
2.403E-04
ETOT 2 -117.85962289845 1.309E-05 1.944E-07 3.679E-01 1.491E-04
1.017E-04
ETOT 3 -117.85964063372 -1.774E-05 1.252E-07 1.125E-03 7.351E-05
1.647E-04
ETOT 4 -117.85964068852 -5.480E-08 1.297E-07 4.112E-04 9.136E-05
1.021E-04
ETOT 5 -117.85964069661 -8.091E-09 8.037E-08 2.288E-04 1.858E-05
1.006E-04
At SCF step 5, etot is converged :
for the second time, diff in etot= 8.091E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.48648819E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.76413668E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.94310016E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.03558513880273E+00 3.03460746292066E+00 3.03653708174855E+00
-3.03558513880580E+00 7.20848588557066E+00 1.13995705330987E+00
1.14064384534420E+00 -3.03460746293980E+00 7.21303121679854E+00
7.21181412295273E+00 1.13927095971020E+00 -3.03653708174013E+00
-2.84747049606381E+00 -2.84803460982809E+00 -2.84772249730257E+00
2.84747049606075E+00 1.32584381282192E+00 7.02421663236099E+00
7.02369948021075E+00 2.84803460980894E+00 1.32877163774743E+00
1.32875848808619E+00 7.02191303245893E+00 2.84772249731098E+00
Cartesian forces (hart/bohr); max,rms= 1.00603E-04 4.80175E-05 (free atoms)
5.47685332736478E-05 -4.96164839059378E-06 1.43750483856225E-05
-5.47685332736478E-05 -4.96164839059378E-06 -1.43750483856225E-05
-5.47685332736478E-05 4.96164839059378E-06 1.43750483856225E-05
5.47685332736478E-05 4.96164839059378E-06 -1.43750483856225E-05
-1.59006901989540E-05 1.00602686479346E-04 -1.51494267540171E-05
1.59006901989540E-05 1.00602686479346E-04 1.51494267540171E-05
1.59006901989540E-05 -1.00602686479346E-04 -1.51494267540171E-05
-1.59006901989540E-05 -1.00602686479346E-04 1.51494267540171E-05
At the end of Broyden step 4, total energy= -1.17859640696613E+02 Ha.
BROYDEN STEP NUMBER 5
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -117.85964060765 -1.179E+02 9.824E-08 2.885E-03 2.326E-04
2.874E-04
ETOT 2 -117.85964071291 -1.053E-07 6.578E-08 1.178E-03 1.795E-04
1.079E-04
ETOT 3 -117.85964074377 -3.085E-08 1.846E-08 7.568E-04 8.021E-05
1.001E-04
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.085E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.04271237E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.21963624E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.25835401E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.03596246388788E+00 3.03462479278247E+00 3.03672325693270E+00
-3.03596246389095E+00 7.20850321543247E+00 1.13977087812571E+00
1.14026652025905E+00 -3.03462479280161E+00 7.21321739198270E+00
7.21219144803788E+00 1.13925362984839E+00 -3.03672325692428E+00
-2.84751801931514E+00 -2.84777802173442E+00 -2.84777994924203E+00
2.84751801931208E+00 1.32610040091558E+00 7.02427408430045E+00
7.02374700346208E+00 2.84777802171528E+00 1.32871418580797E+00
1.32871096483486E+00 7.02165644436528E+00 2.84777994925045E+00
Cartesian forces (hart/bohr); max,rms= 1.00121E-04 4.30838E-05 (free atoms)
2.77364808557114E-05 -5.56352633917112E-06 2.47178524215763E-06
-2.77364808557114E-05 -5.56352633917112E-06 -2.47178524215763E-06
-2.77364808557114E-05 5.56352633917112E-06 2.47178524215763E-06
2.77364808557114E-05 5.56352633917112E-06 -2.47178524215763E-06
-1.42328665652344E-05 1.00120532801863E-04 -1.02075814828672E-05
1.42328665652344E-05 1.00120532801863E-04 1.02075814828672E-05
1.42328665652344E-05 -1.00120532801863E-04 -1.02075814828672E-05
-1.42328665652344E-05 -1.00120532801863E-04 1.02075814828672E-05
At the end of Broyden step 5, total energy= -1.17859640743767E+02 Ha.
BROYDEN STEP NUMBER 6
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -117.85963237531 -1.179E+02 6.436E-08 1.729E-01 3.551E-04
3.828E-04
ETOT 2 -117.85961169769 2.068E-05 3.045E-08 5.999E-01 2.537E-04
1.291E-04
ETOT 3 -117.85964020743 -2.851E-05 1.859E-08 8.071E-03 1.106E-04
2.398E-04
ETOT 4 -117.85964059203 -3.846E-07 1.343E-08 2.638E-03 1.517E-04
8.956E-05
ETOT 5 -117.85964064003 -4.800E-08 4.094E-09 1.544E-03 2.919E-05
8.750E-05
At SCF step 5, etot is converged :
for the second time, diff in etot= 4.800E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.86508976E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.08472170E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -7.60128946E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.03652715170351E+00 3.03464495891867E+00 3.03699090935785E+00
-3.03652715170658E+00 7.20852338156867E+00 1.13950322570056E+00
1.13970183244342E+00 -3.03464495893781E+00 7.21348504440785E+00
7.21275613585351E+00 1.13923346371219E+00 -3.03699090934944E+00
-2.84761530987853E+00 -2.84725556587841E+00 -2.84787971341662E+00
2.84761530987546E+00 1.32662285677158E+00 7.02437384847503E+00
7.02384429402546E+00 2.84725556585927E+00 1.32861442163338E+00
1.32861367427148E+00 7.02113398850927E+00 2.84787971342503E+00
Cartesian forces (hart/bohr); max,rms= 8.74973E-05 4.45774E-05 (free atoms)
5.88846906249003E-05 6.42762295906160E-06 2.10597578512555E-05
-5.88846906249003E-05 6.42762295906160E-06 -2.10597578512555E-05
-5.88846906249003E-05 -6.42762295906160E-06 2.10597578512555E-05
5.88846906249003E-05 -6.42762295906160E-06 -2.10597578512555E-05
-1.47418732510016E-05 8.74972697651167E-05 -9.87538591330313E-06
1.47418732510016E-05 8.74972697651167E-05 9.87538591330313E-06
1.47418732510016E-05 -8.74972697651167E-05 -9.87538591330313E-06
-1.47418732510016E-05 -8.74972697651167E-05 9.87538591330313E-06
At the end of Broyden step 6, total energy= -1.17859640640027E+02 Ha.
BROYDEN STEP NUMBER 7
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -117.85963868357 -1.179E+02 1.444E-08 2.867E-02 7.278E-04
6.689E-04
ETOT 2 -117.85964059117 -1.908E-06 6.586E-09 4.304E-03 3.230E-04
3.460E-04
ETOT 3 -117.85964065311 -6.193E-08 1.404E-09 3.816E-03 1.100E-04
2.360E-04
ETOT 4 -117.85964070149 -4.838E-08 3.525E-09 2.634E-03 2.621E-05
2.622E-04
At SCF step 4, etot is converged :
for the second time, diff in etot= 4.838E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.48445516E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.06748569E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.50303286E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.03615520558533E+00 3.03462727382097E+00 3.03680212935728E+00
-3.03615520558840E+00 7.20850569647097E+00 1.13969200570114E+00
1.14007377856160E+00 -3.03462727384012E+00 7.21329626440728E+00
7.21238418973533E+00 1.13925114880988E+00 -3.03680212934886E+00
-2.84756983081937E+00 -2.84750440298339E+00 -2.84782507827036E+00
2.84756983081630E+00 1.32637401966661E+00 7.02431921332877E+00
7.02379881496630E+00 2.84750440296425E+00 1.32866905677964E+00
1.32865915333063E+00 7.02138282561425E+00 2.84782507827878E+00
Cartesian forces (hart/bohr); max,rms= 2.62239E-04 1.27062E-04 (free atoms)
-2.62238893500479E-04 -5.07427512311445E-05 -1.45833235706661E-04
2.62238893500479E-04 -5.07427512311445E-05 1.45833235706661E-04
2.62238893500479E-04 5.07427512311445E-05 -1.45833235706661E-04
-2.62238893500479E-04 5.07427512311445E-05 1.45833235706661E-04
-2.80713535945173E-05 5.73089503529148E-05 -1.35724384263654E-05
2.80713535945173E-05 5.73089503529148E-05 1.35724384263654E-05
2.80713535945173E-05 -5.73089503529148E-05 -1.35724384263654E-05
-2.80713535945173E-05 -5.73089503529148E-05 1.35724384263654E-05
At the end of Broyden step 7, total energy= -1.17859640701490E+02 Ha.
BROYDEN STEP NUMBER 8
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -117.85963312715 -1.179E+02 8.610E-09 1.432E-01 2.450E-04
5.072E-04
ETOT 2 -117.85962250622 1.062E-05 3.205E-09 3.798E-01 3.334E-04
1.738E-04
ETOT 3 -117.85963958574 -1.708E-05 1.069E-08 1.820E-02 1.430E-04
3.168E-04
ETOT 4 -117.85964054130 -9.556E-07 3.049E-09 9.788E-03 2.000E-04
1.168E-04
ETOT 5 -117.85964090446 -3.632E-07 1.126E-09 1.618E-03 2.249E-05
1.393E-04
At SCF step 5, etot is converged :
for the second time, diff in etot= 3.632E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.54054137E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.22698704E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.78096451E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.03558745964899E+00 3.03445655282759E+00 3.03648403071603E+00
-3.03558745965206E+00 7.20833497547759E+00 1.14001010434239E+00
1.14064152449794E+00 -3.03445655284673E+00 7.21297816576603E+00
7.21181644379900E+00 1.13942186980327E+00 -3.03648403070761E+00
-2.84769263484644E+00 -2.84720047509332E+00 -2.84792388143339E+00
2.84769263484337E+00 1.32667794755667E+00 7.02441801649181E+00
7.02392161899338E+00 2.84720047507418E+00 1.32857025361661E+00
1.32853634930356E+00 7.02107889772418E+00 2.84792388144180E+00
Cartesian forces (hart/bohr); max,rms= 1.39327E-04 8.55927E-05 (free atoms)
-1.39327020551881E-04 -8.90979366987582E-05 -1.12277145359171E-04
1.39327020551881E-04 -8.90979366987582E-05 1.12277145359171E-04
1.39327020551881E-04 8.90979366987582E-05 -1.12277145359171E-04
-1.39327020551881E-04 8.90979366987582E-05 1.12277145359171E-04
-1.90410284855754E-05 5.87847356450904E-05 -1.34858306619292E-05
1.90410284855754E-05 5.87847356450904E-05 1.34858306619292E-05
1.90410284855754E-05 -5.87847356450904E-05 -1.34858306619292E-05
-1.90410284855754E-05 -5.87847356450904E-05 1.34858306619292E-05
At the end of Broyden step 8, total energy= -1.17859640904460E+02 Ha.
BROYDEN STEP NUMBER 9
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -117.85963416446 -1.179E+02 1.130E-08 8.174E-02 6.353E-04
7.746E-04
ETOT 2 -117.85964004783 -5.883E-06 4.038E-09 8.846E-03 5.435E-04
2.311E-04
ETOT 3 -117.85964024861 -2.008E-07 3.137E-09 6.376E-03 1.560E-04
1.084E-04
ETOT 4 -117.85964027396 -2.535E-08 2.587E-09 5.708E-03 2.596E-05
1.173E-04
At SCF step 4, etot is converged :
for the second time, diff in etot= 2.535E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.56785815E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.91083769E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.18813757E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.03472079647583E+00 3.03408702826585E+00 3.03593863093613E+00
-3.03472079647889E+00 7.20796545091585E+00 1.14055550412228E+00
1.14150818767111E+00 -3.03408702828500E+00 7.21243276598614E+00
7.21094978062583E+00 1.13979139436501E+00 -3.03593863092772E+00
-2.84790272826059E+00 -2.84672820188039E+00 -2.84809691815229E+00
2.84790272825752E+00 1.32715022076961E+00 7.02459105321070E+00
7.02413171240752E+00 2.84672820186125E+00 1.32839721689772E+00
1.32832625588942E+00 7.02060662451124E+00 2.84809691816070E+00
Cartesian forces (hart/bohr); max,rms= 1.17263E-04 7.87263E-05 (free atoms)
-1.01060423265984E-04 -1.17263415769227E-04 -1.12401288441854E-04
1.01060423265984E-04 -1.17263415769227E-04 1.12401288441854E-04
1.01060423265984E-04 1.17263415769227E-04 -1.12401288441854E-04
-1.01060423265984E-04 1.17263415769227E-04 1.12401288441854E-04
-9.76581107784249E-06 -1.85784887377850E-05 -1.21843142940237E-05
9.76581107784249E-06 -1.85784887377850E-05 1.21843142940237E-05
9.76581107784249E-06 1.85784887377850E-05 -1.21843142940237E-05
-9.76581107784249E-06 1.85784887377850E-05 1.21843142940237E-05
At the end of Broyden step 9, total energy= -1.17859640273962E+02 Ha.
BROYDEN STEP NUMBER 10
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -117.85962103790 -1.179E+02 2.449E-08 4.123E-01 1.069E-03
9.678E-04
ETOT 2 -117.85957706379 4.397E-05 4.327E-09 1.313E+00 4.050E-04
5.628E-04
ETOT 3 -117.85963879874 -6.173E-05 3.981E-08 3.543E-02 1.917E-04
7.544E-04
ETOT 4 -117.85964025126 -1.453E-06 2.219E-09 1.397E-02 2.728E-04
4.816E-04
ETOT 5 -117.85964053603 -2.848E-07 2.147E-09 7.215E-03 8.604E-05
3.956E-04
ETOT 6 -117.85964085274 -3.167E-07 6.925E-10 2.216E-03 1.477E-04
2.478E-04
At SCF step 6, etot is converged :
for the second time, diff in etot= 3.167E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.37919990E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.95938143E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.45645015E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.03535288552750E+00 3.03432433914023E+00 3.03631328764023E+00
-3.03535288553057E+00 7.20820276179023E+00 1.14018084741818E+00
1.14087609861943E+00 -3.03432433915937E+00 7.21280742269023E+00
7.21158186967750E+00 1.13955408349063E+00 -3.03631328763182E+00
-2.84775241856652E+00 -2.84707765671006E+00 -2.84797179569622E+00
2.84775241856346E+00 1.32680076593994E+00 7.02446593075464E+00
7.02398140271346E+00 2.84707765669091E+00 1.32852233935378E+00
1.32847656558347E+00 7.02095607934091E+00 2.84797179570464E+00
Cartesian forces (hart/bohr); max,rms= 2.47816E-04 1.14337E-04 (free atoms)
2.47815512515825E-04 3.95499361602566E-05 1.20397290563803E-04
-2.47815512515825E-04 3.95499361602566E-05 -1.20397290563803E-04
-2.47815512515825E-04 -3.95499361602566E-05 1.20397290563803E-04
2.47815512515825E-04 -3.95499361602566E-05 -1.20397290563803E-04
6.19027037214738E-06 -3.03179910908202E-05 -2.81914515991396E-06
-6.19027037214738E-06 -3.03179910908202E-05 2.81914515991396E-06
-6.19027037214738E-06 3.03179910908202E-05 -2.81914515991396E-06
6.19027037214738E-06 3.03179910908202E-05 2.81914515991396E-06
At the end of Broyden step 10, total energy= -1.17859640852740E+02 Ha.
BROYDEN STEP NUMBER 11
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -117.85963849944 -1.179E+02 9.414E-09 3.658E-02 4.787E-04
7.266E-04
ETOT 2 -117.85963884537 -3.459E-07 1.919E-09 3.772E-02 4.446E-04
2.819E-04
ETOT 3 -117.85963977316 -9.278E-07 1.649E-09 1.670E-02 1.024E-04
3.844E-04
At SCF step 3, etot is converged :
for the second time, diff in etot= 9.278E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.33647957E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.53441232E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.35279796E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.03628364419245E+00 3.03471482699629E+00 3.03688575992011E+00
-3.03628364419552E+00 7.20859324964629E+00 1.13960837513830E+00
1.13994533995448E+00 -3.03471482701543E+00 7.21337989497011E+00
7.21251262834246E+00 1.13916359563457E+00 -3.03688575991169E+00
-2.84756662261550E+00 -2.84753658399557E+00 -2.84782619827957E+00
2.84756662261243E+00 1.32634183865442E+00 7.02432033333798E+00
7.02379560676244E+00 2.84753658397643E+00 1.32866793677043E+00
1.32866236153450E+00 7.02141500662643E+00 2.84782619828798E+00
Cartesian forces (hart/bohr); max,rms= 3.84353E-04 1.96763E-04 (free atoms)
3.84352806804571E-04 1.62394275571177E-04 2.40310627261966E-04
-3.84352806804571E-04 1.62394275571177E-04 -2.40310627261966E-04
-3.84352806804571E-04 -1.62394275571177E-04 2.40310627261966E-04
3.84352806804571E-04 -1.62394275571177E-04 -2.40310627261966E-04
-1.12788421540005E-05 -2.04819288888359E-07 -1.78299186637947E-05
1.12788421540005E-05 -2.04819288888359E-07 1.78299186637947E-05
1.12788421540005E-05 2.04819288888360E-07 -1.78299186637947E-05
-1.12788421540005E-05 2.04819288888360E-07 1.78299186637947E-05
At the end of Broyden step 11, total energy= -1.17859639773156E+02 Ha.
BROYDEN STEP NUMBER 12
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -117.85957699250 -1.179E+02 2.827E-08 1.346E+00 1.565E-03
1.181E-03
ETOT 2 -117.85926514393 3.118E-04 1.075E-08 7.797E+00 6.302E-04
5.503E-04
ETOT 3 -117.85963833262 -3.732E-04 2.399E-07 4.423E-02 4.304E-04
9.807E-04
ETOT 4 -117.85964008000 -1.747E-06 3.790E-09 1.693E-02 5.195E-04
4.612E-04
ETOT 5 -117.85964093897 -8.590E-07 6.287E-09 1.240E-03 4.688E-04
3.902E-05
ETOT 6 -117.85964098737 -4.840E-08 1.860E-09 2.924E-04 2.510E-05
3.568E-05
At SCF step 6, etot is converged :
for the second time, diff in etot= 4.840E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.96703521E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.66426201E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.41475111E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.03560034927130E+00 3.03440594874725E+00 3.03644905258951E+00
-3.03560034927437E+00 7.20828437139725E+00 1.14004508246890E+00
1.14062863487563E+00 -3.03440594876640E+00 7.21294318763952E+00
7.21182933342131E+00 1.13947247388360E+00 -3.03644905258110E+00
-2.84772660221655E+00 -2.84718704928062E+00 -2.84795607058845E+00
2.84772660221348E+00 1.32669137336938E+00 7.02445020564687E+00
7.02395558636348E+00 2.84718704926148E+00 1.32853806446155E+00
1.32850238193345E+00 7.02106547191148E+00 2.84795607059686E+00
Cartesian forces (hart/bohr); max,rms= 3.56819E-05 2.27841E-05 (free atoms)
-1.49396304119987E-05 -3.56819213435330E-05 -2.62084959627009E-05
1.49396304119987E-05 -3.56819213435330E-05 2.62084959627009E-05
1.49396304119987E-05 3.56819213435330E-05 -2.62084959627009E-05
-1.49396304119987E-05 3.56819213435330E-05 2.62084959627009E-05
-1.41846489788833E-05 2.48149211492420E-05 -1.06970758061679E-05
1.41846489788833E-05 2.48149211492420E-05 1.06970758061679E-05
1.41846489788833E-05 -2.48149211492420E-05 -1.06970758061679E-05
-1.41846489788833E-05 -2.48149211492420E-05 1.06970758061679E-05
At the end of Broyden step 12, total energy= -1.17859640987368E+02 Ha.
At Broyd/MD step 12, gradients are converged :
max grad (force/stress) = 3.5682E-05 < tolmxf= 5.0000E-05 ha/bohr (free
atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.1772E-10; max= 1.8604E-09
0.0833 0.0833 0.0833 1 1.86011E-09 kpt; spin; max resid(k); each
band:
1.11E-10 1.33E-10 1.66E-10 1.96E-10 1.38E-10 1.72E-10 1.57E-10 3.14E-10
2.99E-10 3.25E-10 1.90E-10 2.94E-10 2.53E-10 1.46E-10 1.55E-10 7.39E-11
3.01E-10 2.91E-10 2.90E-10 9.68E-11 1.36E-10 1.53E-10 5.00E-11 9.66E-11
1.45E-10 1.77E-10 2.23E-10 3.86E-10 3.83E-10 3.59E-10 3.75E-10 3.41E-10
3.17E-10 3.62E-10 3.35E-10 2.14E-10 2.18E-10 2.91E-10 4.50E-10 1.86E-09
0.2500 0.0833 0.0833 1 4.28406E-10 kpt; spin; max resid(k); each
band:
1.04E-10 1.10E-10 1.68E-10 1.89E-10 2.32E-10 2.26E-10 1.98E-10 2.61E-10
2.65E-10 2.52E-10 2.76E-10 2.33E-10 1.75E-10 1.79E-10 1.63E-10 2.37E-10
2.22E-10 2.23E-10 2.92E-10 1.19E-10 7.83E-11 7.82E-11 8.31E-11 1.25E-10
1.31E-10 1.45E-10 2.93E-10 3.18E-10 3.73E-10 3.12E-10 4.04E-10 3.04E-10
2.85E-10 2.57E-10 2.62E-10 3.41E-10 2.68E-10 2.77E-10 1.87E-10 4.28E-10
0.4167 0.0833 0.0833 1 3.95798E-10 kpt; spin; max resid(k); each
band:
9.18E-11 9.16E-11 2.02E-10 2.28E-10 2.31E-10 2.20E-10 1.58E-10 2.03E-10
2.54E-10 2.43E-10 2.69E-10 2.33E-10 2.13E-10 1.91E-10 1.90E-10 2.31E-10
1.91E-10 2.33E-10 1.57E-10 1.16E-10 6.15E-11 5.41E-11 9.91E-11 1.29E-10
1.01E-10 1.16E-10 3.21E-10 3.32E-10 2.94E-10 2.82E-10 3.00E-10 2.81E-10
3.31E-10 2.63E-10 2.81E-10 2.57E-10 2.96E-10 3.56E-10 3.96E-10 3.14E-10
-0.4167 0.0833 0.0833 1 3.94832E-10 kpt; spin; max resid(k); each
band:
9.14E-11 9.22E-11 2.02E-10 2.28E-10 2.32E-10 2.22E-10 1.54E-10 2.03E-10
2.56E-10 2.43E-10 2.68E-10 2.27E-10 2.12E-10 1.89E-10 1.93E-10 2.37E-10
1.83E-10 2.39E-10 1.65E-10 1.14E-10 5.37E-11 5.46E-11 1.06E-10 1.27E-10
1.07E-10 1.13E-10 3.19E-10 3.35E-10 2.91E-10 2.70E-10 2.98E-10 2.77E-10
3.21E-10 2.66E-10 2.72E-10 2.43E-10 2.88E-10 3.53E-10 3.95E-10 3.52E-10
-0.2500 0.0833 0.0833 1 6.98738E-10 kpt; spin; max resid(k); each
band:
1.03E-10 1.11E-10 1.68E-10 1.91E-10 2.31E-10 2.23E-10 1.98E-10 2.59E-10
2.72E-10 2.43E-10 2.73E-10 2.33E-10 1.74E-10 1.81E-10 1.64E-10 2.34E-10
2.24E-10 2.22E-10 2.99E-10 1.16E-10 8.41E-11 7.81E-11 8.43E-11 1.15E-10
1.38E-10 1.39E-10 2.85E-10 3.31E-10 3.71E-10 3.17E-10 4.01E-10 3.10E-10
2.88E-10 2.52E-10 2.61E-10 3.64E-10 2.92E-10 2.61E-10 1.96E-10 6.99E-10
-0.0833 0.0833 0.0833 1 1.79440E-09 kpt; spin; max resid(k); each
band:
1.11E-10 1.32E-10 1.68E-10 1.98E-10 1.33E-10 1.70E-10 1.58E-10 3.16E-10
2.97E-10 3.27E-10 1.85E-10 2.89E-10 2.59E-10 1.55E-10 1.49E-10 7.02E-11
3.05E-10 2.78E-10 3.01E-10 9.96E-11 1.35E-10 1.53E-10 4.96E-11 8.34E-11
1.59E-10 1.62E-10 2.38E-10 3.80E-10 3.81E-10 3.36E-10 3.81E-10 3.36E-10
3.32E-10 3.67E-10 3.43E-10 2.26E-10 2.17E-10 2.52E-10 2.75E-10 1.79E-09
0.0833 0.2500 0.0833 1 3.76608E-10 kpt; spin; max resid(k); each
band:
1.02E-10 1.14E-10 1.69E-10 1.98E-10 2.36E-10 2.07E-10 1.98E-10 2.53E-10
2.76E-10 2.59E-10 2.69E-10 2.16E-10 2.21E-10 1.82E-10 1.61E-10 2.00E-10
2.44E-10 2.22E-10 2.82E-10 1.15E-10 8.19E-11 8.56E-11 8.53E-11 1.24E-10
1.34E-10 1.64E-10 2.43E-10 3.59E-10 3.43E-10 3.26E-10 3.77E-10 3.16E-10
2.92E-10 2.68E-10 2.56E-10 3.25E-10 2.30E-10 2.44E-10 2.50E-10 2.86E-10
0.2500 0.2500 0.0833 1 3.69201E-10 kpt; spin; max resid(k); each
band:
9.84E-11 1.09E-10 1.26E-10 1.85E-10 2.25E-10 2.17E-10 2.43E-10 2.35E-10
2.30E-10 2.61E-10 2.51E-10 2.26E-10 1.78E-10 2.33E-10 2.39E-10 2.01E-10
1.92E-10 2.13E-10 2.43E-10 1.08E-10 1.05E-10 8.07E-11 9.50E-11 1.43E-10
8.94E-11 1.81E-10 2.42E-10 3.04E-10 3.69E-10 3.33E-10 3.67E-10 3.18E-10
2.39E-10 2.85E-10 3.00E-10 2.17E-10 2.65E-10 3.00E-10 2.30E-10 2.64E-10
0.4167 0.2500 0.0833 1 5.02071E-10 kpt; spin; max resid(k); each
band:
8.88E-11 9.16E-11 1.38E-10 1.77E-10 1.85E-10 2.14E-10 2.20E-10 2.47E-10
2.53E-10 2.59E-10 2.19E-10 2.14E-10 2.25E-10 2.38E-10 2.62E-10 2.21E-10
2.23E-10 1.81E-10 1.32E-10 1.13E-10 8.25E-11 7.83E-11 8.80E-11 1.14E-10
8.66E-11 1.65E-10 2.68E-10 2.76E-10 3.45E-10 3.29E-10 3.37E-10 3.15E-10
2.68E-10 2.66E-10 2.85E-10 2.82E-10 2.57E-10 5.02E-10 1.86E-10 4.91E-10
-0.4167 0.2500 0.0833 1 8.71095E-10 kpt; spin; max resid(k); each
band:
8.78E-11 9.46E-11 1.37E-10 1.77E-10 1.88E-10 2.10E-10 2.22E-10 2.43E-10
2.61E-10 2.52E-10 2.27E-10 2.00E-10 2.11E-10 2.53E-10 2.55E-10 2.20E-10
2.23E-10 1.90E-10 1.37E-10 1.07E-10 8.50E-11 8.18E-11 8.90E-11 1.18E-10
1.01E-10 1.54E-10 2.60E-10 2.80E-10 3.47E-10 3.25E-10 3.42E-10 3.11E-10
2.76E-10 2.61E-10 2.83E-10 3.09E-10 3.28E-10 3.79E-10 2.37E-10 8.71E-10
-0.2500 0.2500 0.0833 1 6.75348E-10 kpt; spin; max resid(k); each
band:
9.59E-11 1.14E-10 1.26E-10 1.86E-10 2.28E-10 2.16E-10 2.35E-10 2.38E-10
2.35E-10 2.55E-10 2.48E-10 2.13E-10 1.76E-10 2.53E-10 2.33E-10 1.96E-10
1.90E-10 2.18E-10 2.52E-10 1.08E-10 1.03E-10 8.26E-11 8.99E-11 1.42E-10
9.88E-11 1.69E-10 2.51E-10 3.22E-10 3.74E-10 3.39E-10 3.52E-10 3.14E-10
2.37E-10 2.91E-10 3.02E-10 2.19E-10 2.60E-10 2.91E-10 6.75E-10 5.36E-10
-0.0833 0.2500 0.0833 1 4.37343E-10 kpt; spin; max resid(k); each
band:
1.00E-10 1.15E-10 1.70E-10 2.00E-10 2.36E-10 2.07E-10 1.93E-10 2.52E-10
2.72E-10 2.64E-10 2.70E-10 2.28E-10 2.05E-10 1.83E-10 1.61E-10 2.00E-10
2.39E-10 2.22E-10 2.89E-10 1.14E-10 8.17E-11 8.40E-11 9.20E-11 1.21E-10
1.43E-10 1.58E-10 2.51E-10 3.37E-10 3.50E-10 3.32E-10 3.68E-10 3.20E-10
2.92E-10 2.56E-10 2.66E-10 3.06E-10 2.27E-10 2.31E-10 3.43E-10 4.37E-10
0.0833 0.4167 0.0833 1 3.49584E-10 kpt; spin; max resid(k); each
band:
9.16E-11 9.56E-11 2.06E-10 2.41E-10 2.18E-10 2.16E-10 1.62E-10 2.09E-10
2.45E-10 2.24E-10 2.70E-10 2.56E-10 2.07E-10 2.29E-10 1.88E-10 1.99E-10
1.92E-10 2.36E-10 1.65E-10 1.16E-10 6.06E-11 8.12E-11 1.04E-10 1.29E-10
1.14E-10 1.24E-10 2.51E-10 2.67E-10 3.48E-10 3.50E-10 3.10E-10 2.81E-10
2.86E-10 2.74E-10 2.78E-10 2.86E-10 2.49E-10 3.28E-10 2.46E-10 2.91E-10
0.2500 0.4167 0.0833 1 4.75086E-10 kpt; spin; max resid(k); each
band:
9.07E-11 9.07E-11 1.42E-10 1.78E-10 1.88E-10 2.15E-10 2.35E-10 2.29E-10
2.55E-10 2.45E-10 2.57E-10 2.45E-10 2.17E-10 2.17E-10 2.57E-10 2.13E-10
1.57E-10 2.02E-10 1.48E-10 1.13E-10 9.06E-11 7.45E-11 1.02E-10 1.20E-10
1.13E-10 1.69E-10 2.42E-10 2.72E-10 3.42E-10 3.45E-10 3.10E-10 3.29E-10
3.12E-10 2.67E-10 2.39E-10 2.47E-10 2.43E-10 2.28E-10 2.93E-10 4.75E-10
0.4167 0.4167 0.0833 1 3.72820E-10 kpt; spin; max resid(k); each
band:
8.83E-11 8.77E-11 1.13E-10 1.30E-10 1.93E-10 2.08E-10 2.53E-10 2.40E-10
2.39E-10 2.47E-10 2.48E-10 2.47E-10 2.64E-10 2.60E-10 1.87E-10 1.80E-10
1.50E-10 1.43E-10 1.45E-10 1.10E-10 1.42E-10 1.13E-10 8.29E-11 8.50E-11
1.52E-10 1.96E-10 2.19E-10 2.50E-10 3.01E-10 3.10E-10 3.13E-10 3.11E-10
2.31E-10 1.92E-10 2.46E-10 2.68E-10 2.67E-10 2.96E-10 3.22E-10 3.73E-10
-0.4167 0.4167 0.0833 1 3.12184E-10 kpt; spin; max resid(k); each
band:
8.30E-11 9.59E-11 1.11E-10 1.29E-10 1.97E-10 2.00E-10 2.52E-10 2.48E-10
2.41E-10 2.42E-10 2.51E-10 2.44E-10 2.46E-10 2.80E-10 1.83E-10 1.81E-10
1.48E-10 1.48E-10 1.48E-10 1.14E-10 1.37E-10 1.12E-10 8.49E-11 8.38E-11
1.64E-10 1.83E-10 2.22E-10 2.52E-10 3.07E-10 3.08E-10 3.12E-10 3.06E-10
2.33E-10 1.91E-10 2.37E-10 2.77E-10 2.69E-10 2.52E-10 2.93E-10 3.12E-10
-0.2500 0.4167 0.0833 1 4.83726E-10 kpt; spin; max resid(k); each
band:
9.01E-11 9.40E-11 1.43E-10 1.78E-10 1.91E-10 2.11E-10 2.34E-10 2.23E-10
2.60E-10 2.47E-10 2.56E-10 2.39E-10 2.25E-10 2.07E-10 2.62E-10 2.10E-10
1.58E-10 2.08E-10 1.56E-10 1.10E-10 8.84E-11 7.46E-11 1.02E-10 1.17E-10
1.09E-10 1.65E-10 2.45E-10 2.72E-10 3.48E-10 3.37E-10 3.11E-10 3.28E-10
3.12E-10 2.65E-10 2.32E-10 2.47E-10 2.50E-10 2.44E-10 2.82E-10 4.84E-10
-0.0833 0.4167 0.0833 1 4.36496E-10 kpt; spin; max resid(k); each
band:
9.17E-11 9.71E-11 2.06E-10 2.41E-10 2.23E-10 2.14E-10 1.61E-10 2.07E-10
2.43E-10 2.28E-10 2.70E-10 2.61E-10 2.13E-10 2.27E-10 1.85E-10 1.97E-10
1.88E-10 2.41E-10 1.68E-10 1.17E-10 6.35E-11 7.60E-11 1.01E-10 1.20E-10
1.22E-10 1.34E-10 2.58E-10 2.63E-10 3.39E-10 3.52E-10 3.06E-10 2.83E-10
2.85E-10 2.76E-10 2.71E-10 3.07E-10 2.51E-10 4.36E-10 2.70E-10 2.80E-10
0.0833 0.0833 0.2500 1 3.98022E-10 kpt; spin; max resid(k); each
band:
1.01E-10 1.04E-10 1.75E-10 1.96E-10 2.32E-10 1.86E-10 2.10E-10 2.53E-10
2.61E-10 2.38E-10 3.25E-10 2.43E-10 1.98E-10 2.11E-10 1.68E-10 2.34E-10
2.43E-10 2.13E-10 2.58E-10 1.21E-10 7.61E-11 8.11E-11 7.26E-11 1.30E-10
1.44E-10 1.45E-10 3.06E-10 3.10E-10 3.51E-10 3.64E-10 3.28E-10 3.98E-10
3.22E-10 2.62E-10 2.43E-10 2.57E-10 2.15E-10 2.56E-10 2.99E-10 3.93E-10
0.2500 0.0833 0.2500 1 3.70270E-10 kpt; spin; max resid(k); each
band:
9.63E-11 1.00E-10 1.39E-10 1.85E-10 2.20E-10 2.20E-10 2.66E-10 2.25E-10
2.72E-10 2.52E-10 2.46E-10 2.35E-10 2.02E-10 2.53E-10 1.95E-10 2.21E-10
1.83E-10 2.10E-10 2.39E-10 1.22E-10 9.37E-11 1.12E-10 7.35E-11 1.50E-10
8.64E-11 1.45E-10 3.13E-10 3.27E-10 3.60E-10 3.42E-10 3.30E-10 3.06E-10
2.45E-10 2.71E-10 2.76E-10 2.32E-10 2.41E-10 2.31E-10 1.91E-10 3.70E-10
0.4167 0.0833 0.2500 1 4.01733E-10 kpt; spin; max resid(k); each
band:
9.29E-11 8.58E-11 1.50E-10 1.76E-10 2.01E-10 2.39E-10 2.42E-10 2.34E-10
2.43E-10 2.50E-10 2.63E-10 2.75E-10 1.99E-10 1.88E-10 2.31E-10 1.99E-10
1.63E-10 1.91E-10 1.40E-10 1.07E-10 9.42E-11 9.63E-11 9.05E-11 1.19E-10
9.07E-11 1.37E-10 3.23E-10 3.40E-10 3.04E-10 3.14E-10 2.91E-10 3.05E-10
2.93E-10 2.72E-10 2.49E-10 2.36E-10 2.95E-10 2.35E-10 2.70E-10 4.02E-10
-0.4167 0.0833 0.2500 1 6.14197E-10 kpt; spin; max resid(k); each
band:
9.18E-11 8.75E-11 1.51E-10 1.76E-10 2.04E-10 2.34E-10 2.39E-10 2.33E-10
2.47E-10 2.50E-10 2.61E-10 2.77E-10 1.99E-10 1.81E-10 2.31E-10 1.95E-10
1.61E-10 1.97E-10 1.43E-10 1.04E-10 9.32E-11 9.67E-11 9.26E-11 1.18E-10
9.57E-11 1.33E-10 3.23E-10 3.37E-10 3.03E-10 3.17E-10 2.93E-10 3.03E-10
2.91E-10 2.77E-10 2.48E-10 2.38E-10 3.02E-10 2.55E-10 3.22E-10 6.14E-10
-0.2500 0.0833 0.2500 1 3.82428E-10 kpt; spin; max resid(k); each
band:
9.39E-11 9.95E-11 1.40E-10 1.84E-10 2.21E-10 2.18E-10 2.63E-10 2.23E-10
2.77E-10 2.51E-10 2.46E-10 2.40E-10 1.97E-10 2.48E-10 1.90E-10 2.17E-10
1.90E-10 2.09E-10 2.44E-10 1.22E-10 9.60E-11 1.12E-10 7.19E-11 1.42E-10
9.45E-11 1.40E-10 3.14E-10 3.23E-10 3.82E-10 3.36E-10 3.39E-10 3.02E-10
2.46E-10 2.76E-10 2.75E-10 2.33E-10 2.39E-10 2.27E-10 1.74E-10 3.68E-10
-0.0833 0.0833 0.2500 1 4.69612E-10 kpt; spin; max resid(k); each
band:
9.92E-11 1.04E-10 1.76E-10 1.96E-10 2.29E-10 1.90E-10 2.11E-10 2.46E-10
2.63E-10 2.40E-10 3.27E-10 2.40E-10 2.00E-10 2.08E-10 1.72E-10 2.33E-10
2.42E-10 2.08E-10 2.62E-10 1.28E-10 6.85E-11 8.27E-11 7.62E-11 1.29E-10
1.54E-10 1.44E-10 3.02E-10 3.15E-10 3.57E-10 3.51E-10 3.32E-10 3.93E-10
3.17E-10 2.65E-10 2.49E-10 2.58E-10 2.22E-10 2.38E-10 2.80E-10 4.70E-10
0.0833 0.2500 0.2500 1 3.66584E-10 kpt; spin; max resid(k); each
band:
9.62E-11 9.83E-11 1.37E-10 1.93E-10 2.13E-10 2.11E-10 2.52E-10 2.52E-10
2.47E-10 2.70E-10 2.90E-10 2.74E-10 1.62E-10 2.26E-10 2.18E-10 1.87E-10
1.81E-10 1.88E-10 2.43E-10 1.20E-10 1.11E-10 9.70E-11 7.44E-11 1.46E-10
9.24E-11 1.57E-10 3.04E-10 3.52E-10 3.54E-10 3.36E-10 3.67E-10 2.98E-10
2.48E-10 2.60E-10 2.95E-10 2.36E-10 2.36E-10 2.62E-10 2.44E-10 2.58E-10
0.2500 0.2500 0.2500 1 4.15428E-10 kpt; spin; max resid(k); each
band:
1.01E-10 1.04E-10 1.34E-10 1.20E-10 2.21E-10 2.14E-10 1.88E-10 2.76E-10
2.41E-10 2.38E-10 2.32E-10 2.16E-10 2.16E-10 2.75E-10 2.51E-10 1.69E-10
2.28E-10 1.70E-10 1.40E-10 9.88E-11 8.38E-11 6.41E-11 1.71E-10 1.29E-10
8.21E-11 1.64E-10 2.15E-10 3.20E-10 3.55E-10 2.93E-10 3.29E-10 3.13E-10
2.80E-10 3.10E-10 2.79E-10 2.26E-10 2.09E-10 2.16E-10 3.59E-10 4.15E-10
0.4167 0.2500 0.2500 1 5.61711E-10 kpt; spin; max resid(k); each
band:
9.62E-11 9.19E-11 1.42E-10 1.62E-10 1.39E-10 1.56E-10 1.98E-10 2.27E-10
2.66E-10 2.46E-10 2.20E-10 2.23E-10 2.19E-10 2.21E-10 2.47E-10 2.19E-10
1.89E-10 1.39E-10 1.16E-10 1.07E-10 7.20E-11 8.40E-11 1.39E-10 1.11E-10
1.01E-10 1.40E-10 2.17E-10 2.66E-10 3.31E-10 3.13E-10 2.89E-10 2.93E-10
3.15E-10 2.78E-10 1.98E-10 2.40E-10 2.45E-10 2.04E-10 3.68E-10 5.62E-10
-0.4167 0.2500 0.2500 1 5.66675E-10 kpt; spin; max resid(k); each
band:
9.30E-11 9.42E-11 1.45E-10 1.61E-10 1.41E-10 1.51E-10 2.05E-10 2.24E-10
2.64E-10 2.48E-10 2.27E-10 2.17E-10 2.12E-10 2.21E-10 2.41E-10 2.25E-10
1.84E-10 1.43E-10 1.21E-10 1.04E-10 7.37E-11 8.16E-11 1.43E-10 1.09E-10
1.11E-10 1.36E-10 2.18E-10 2.68E-10 3.33E-10 3.11E-10 2.82E-10 2.97E-10
3.13E-10 2.83E-10 2.02E-10 2.42E-10 2.41E-10 2.01E-10 4.26E-10 5.67E-10
-0.2500 0.2500 0.2500 1 3.56336E-10 kpt; spin; max resid(k); each
band:
9.75E-11 1.04E-10 1.40E-10 1.18E-10 2.22E-10 2.08E-10 1.95E-10 2.74E-10
2.35E-10 2.43E-10 2.29E-10 2.22E-10 2.03E-10 2.65E-10 2.56E-10 1.63E-10
2.38E-10 1.70E-10 1.47E-10 9.76E-11 8.67E-11 6.42E-11 1.83E-10 1.26E-10
8.29E-11 1.57E-10 2.22E-10 3.21E-10 3.56E-10 2.96E-10 3.40E-10 3.12E-10
2.80E-10 3.15E-10 2.86E-10 2.29E-10 1.95E-10 3.30E-10 2.75E-10 2.24E-10
-0.0833 0.2500 0.2500 1 4.76577E-10 kpt; spin; max resid(k); each
band:
9.45E-11 9.81E-11 1.38E-10 1.92E-10 2.14E-10 2.10E-10 2.49E-10 2.49E-10
2.48E-10 2.79E-10 2.81E-10 2.73E-10 1.59E-10 2.32E-10 2.21E-10 1.86E-10
1.79E-10 1.89E-10 2.45E-10 1.17E-10 1.16E-10 1.02E-10 7.81E-11 1.45E-10
1.00E-10 1.46E-10 3.07E-10 3.34E-10 3.48E-10 3.48E-10 3.69E-10 3.02E-10
2.44E-10 2.61E-10 2.91E-10 2.38E-10 2.37E-10 2.12E-10 4.77E-10 2.83E-10
0.0833 0.4167 0.2500 1 3.39649E-10 kpt; spin; max resid(k); each
band:
9.18E-11 9.34E-11 1.48E-10 1.82E-10 1.91E-10 2.40E-10 2.34E-10 2.70E-10
2.41E-10 2.36E-10 2.89E-10 3.06E-10 1.93E-10 2.05E-10 2.11E-10 1.70E-10
2.01E-10 1.94E-10 1.25E-10 1.06E-10 1.21E-10 1.05E-10 8.29E-11 1.20E-10
9.45E-11 1.43E-10 3.22E-10 3.34E-10 3.40E-10 3.28E-10 3.25E-10 2.91E-10
2.89E-10 2.76E-10 2.33E-10 2.37E-10 2.29E-10 2.75E-10 2.96E-10 3.09E-10
0.2500 0.4167 0.2500 1 3.51879E-10 kpt; spin; max resid(k); each
band:
9.71E-11 9.44E-11 1.41E-10 1.66E-10 1.39E-10 1.60E-10 1.98E-10 2.31E-10
2.66E-10 2.40E-10 2.40E-10 2.14E-10 2.34E-10 2.48E-10 2.11E-10 1.97E-10
1.68E-10 1.41E-10 1.18E-10 1.08E-10 8.78E-11 8.45E-11 1.39E-10 1.14E-10
1.04E-10 1.42E-10 2.08E-10 2.67E-10 3.52E-10 3.46E-10 2.80E-10 3.00E-10
2.90E-10 2.93E-10 1.97E-10 2.23E-10 2.36E-10 2.27E-10 2.71E-10 3.49E-10
0.4167 0.4167 0.2500 1 5.41281E-10 kpt; spin; max resid(k); each
band:
9.73E-11 9.64E-11 1.16E-10 1.35E-10 1.25E-10 1.43E-10 1.56E-10 1.84E-10
2.34E-10 2.10E-10 2.13E-10 1.90E-10 2.17E-10 2.20E-10 1.73E-10 1.55E-10
1.71E-10 1.14E-10 1.39E-10 1.07E-10 1.17E-10 1.21E-10 1.09E-10 1.03E-10
1.32E-10 1.54E-10 1.60E-10 1.90E-10 3.06E-10 2.88E-10 3.33E-10 3.14E-10
2.18E-10 1.96E-10 2.56E-10 2.49E-10 1.95E-10 2.57E-10 4.75E-10 5.41E-10
-0.4167 0.4167 0.2500 1 4.35618E-10 kpt; spin; max resid(k); each
band:
9.29E-11 1.02E-10 1.17E-10 1.34E-10 1.28E-10 1.36E-10 1.64E-10 1.79E-10
2.32E-10 2.12E-10 2.14E-10 1.90E-10 2.17E-10 2.19E-10 1.70E-10 1.59E-10
1.69E-10 1.14E-10 1.43E-10 1.09E-10 1.19E-10 1.16E-10 1.11E-10 9.81E-11
1.38E-10 1.41E-10 1.61E-10 1.92E-10 3.07E-10 2.88E-10 3.35E-10 2.99E-10
2.19E-10 1.97E-10 2.65E-10 2.44E-10 2.01E-10 2.68E-10 4.36E-10 4.16E-10
-0.2500 0.4167 0.2500 1 3.88742E-10 kpt; spin; max resid(k); each
band:
9.44E-11 9.68E-11 1.43E-10 1.64E-10 1.41E-10 1.55E-10 2.05E-10 2.24E-10
2.65E-10 2.43E-10 2.37E-10 2.12E-10 2.33E-10 2.49E-10 2.10E-10 1.99E-10
1.66E-10 1.43E-10 1.20E-10 1.07E-10 8.87E-11 8.14E-11 1.45E-10 1.08E-10
1.05E-10 1.33E-10 2.20E-10 2.65E-10 3.53E-10 3.50E-10 2.78E-10 2.95E-10
2.88E-10 2.90E-10 1.91E-10 2.20E-10 2.50E-10 2.42E-10 3.54E-10 3.89E-10
-0.0833 0.4167 0.2500 1 3.72829E-10 kpt; spin; max resid(k); each
band:
9.18E-11 9.53E-11 1.48E-10 1.83E-10 1.93E-10 2.34E-10 2.33E-10 2.71E-10
2.43E-10 2.38E-10 2.85E-10 3.09E-10 1.85E-10 2.10E-10 2.18E-10 1.66E-10
1.97E-10 1.96E-10 1.27E-10 1.06E-10 1.27E-10 9.57E-11 8.56E-11 1.13E-10
9.08E-11 1.40E-10 3.19E-10 3.28E-10 3.42E-10 3.34E-10 3.16E-10 2.87E-10
2.90E-10 2.75E-10 2.38E-10 2.39E-10 2.21E-10 3.73E-10 2.57E-10 2.64E-10
0.0833 0.0833 0.4167 1 5.05761E-10 kpt; spin; max resid(k); each
band:
8.19E-11 8.48E-11 2.04E-10 2.29E-10 2.17E-10 2.10E-10 1.50E-10 2.08E-10
2.66E-10 2.29E-10 3.22E-10 2.77E-10 2.33E-10 2.67E-10 2.25E-10 2.42E-10
1.56E-10 1.87E-10 1.31E-10 1.01E-10 6.45E-11 6.70E-11 1.07E-10 1.43E-10
1.23E-10 1.25E-10 3.24E-10 3.10E-10 3.32E-10 3.29E-10 3.46E-10 2.88E-10
2.65E-10 3.15E-10 2.60E-10 2.30E-10 2.81E-10 2.70E-10 4.65E-10 5.06E-10
0.2500 0.0833 0.4167 1 5.99284E-10 kpt; spin; max resid(k); each
band:
8.27E-11 8.56E-11 1.43E-10 1.75E-10 1.94E-10 2.33E-10 2.45E-10 2.82E-10
2.26E-10 2.28E-10 2.52E-10 2.63E-10 2.37E-10 2.52E-10 2.50E-10 2.22E-10
1.97E-10 1.73E-10 1.20E-10 1.09E-10 9.31E-11 9.89E-11 8.57E-11 1.18E-10
8.72E-11 1.38E-10 3.08E-10 3.10E-10 3.89E-10 3.57E-10 3.69E-10 3.41E-10
2.65E-10 2.61E-10 2.14E-10 2.04E-10 2.24E-10 3.16E-10 2.86E-10 5.99E-10
0.4167 0.0833 0.4167 1 4.85141E-10 kpt; spin; max resid(k); each
band:
8.45E-11 7.76E-11 1.24E-10 1.36E-10 2.18E-10 2.47E-10 2.63E-10 2.81E-10
2.44E-10 2.49E-10 2.25E-10 2.54E-10 2.25E-10 2.25E-10 1.65E-10 1.58E-10
1.61E-10 1.31E-10 1.40E-10 1.10E-10 1.37E-10 1.30E-10 7.78E-11 7.72E-11
1.29E-10 1.48E-10 2.97E-10 3.11E-10 3.30E-10 3.40E-10 3.15E-10 3.17E-10
2.34E-10 1.93E-10 1.90E-10 2.14E-10 2.93E-10 2.73E-10 2.49E-10 4.85E-10
-0.4167 0.0833 0.4167 1 4.57140E-10 kpt; spin; max resid(k); each
band:
8.46E-11 7.80E-11 1.24E-10 1.36E-10 2.20E-10 2.46E-10 2.62E-10 2.79E-10
2.39E-10 2.55E-10 2.21E-10 2.58E-10 2.22E-10 2.27E-10 1.63E-10 1.58E-10
1.59E-10 1.36E-10 1.41E-10 1.12E-10 1.39E-10 1.29E-10 7.82E-11 7.78E-11
1.29E-10 1.45E-10 3.02E-10 3.14E-10 3.34E-10 3.39E-10 3.13E-10 3.19E-10
2.34E-10 1.92E-10 1.88E-10 2.14E-10 2.77E-10 2.42E-10 3.16E-10 4.57E-10
-0.2500 0.0833 0.4167 1 5.85102E-10 kpt; spin; max resid(k); each
band:
8.33E-11 8.56E-11 1.43E-10 1.75E-10 1.95E-10 2.37E-10 2.41E-10 2.80E-10
2.24E-10 2.22E-10 2.56E-10 2.66E-10 2.33E-10 2.47E-10 2.50E-10 2.25E-10
2.03E-10 1.75E-10 1.21E-10 1.12E-10 9.27E-11 1.01E-10 8.69E-11 1.16E-10
8.80E-11 1.33E-10 3.15E-10 3.13E-10 3.92E-10 3.55E-10 3.80E-10 3.46E-10
2.61E-10 2.61E-10 2.14E-10 1.95E-10 2.41E-10 3.20E-10 2.50E-10 5.85E-10
-0.0833 0.0833 0.4167 1 4.93978E-10 kpt; spin; max resid(k); each
band:
8.24E-11 8.48E-11 2.04E-10 2.28E-10 2.17E-10 2.14E-10 1.47E-10 2.08E-10
2.62E-10 2.27E-10 3.21E-10 2.84E-10 2.30E-10 2.56E-10 2.32E-10 2.51E-10
1.57E-10 1.87E-10 1.31E-10 1.01E-10 6.21E-11 6.81E-11 1.11E-10 1.40E-10
1.23E-10 1.26E-10 3.21E-10 3.23E-10 3.20E-10 3.35E-10 3.43E-10 2.93E-10
2.53E-10 3.10E-10 2.63E-10 2.29E-10 2.65E-10 2.29E-10 4.94E-10 4.35E-10
0.0833 0.2500 0.4167 1 4.62886E-10 kpt; spin; max resid(k); each
band:
8.72E-11 8.49E-11 1.46E-10 1.79E-10 1.92E-10 2.24E-10 2.49E-10 2.61E-10
2.48E-10 2.40E-10 3.30E-10 3.25E-10 2.05E-10 2.13E-10 2.27E-10 1.94E-10
1.48E-10 1.68E-10 1.34E-10 1.16E-10 8.55E-11 8.25E-11 1.01E-10 1.25E-10
1.06E-10 1.37E-10 3.24E-10 3.34E-10 3.50E-10 3.79E-10 3.52E-10 3.51E-10
2.81E-10 2.89E-10 1.91E-10 1.65E-10 2.58E-10 2.25E-10 3.54E-10 4.63E-10
0.2500 0.2500 0.4167 1 4.42032E-10 kpt; spin; max resid(k); each
band:
9.38E-11 8.95E-11 1.46E-10 1.61E-10 1.42E-10 1.66E-10 2.01E-10 2.33E-10
2.67E-10 2.54E-10 2.20E-10 2.28E-10 2.53E-10 2.63E-10 2.20E-10 2.03E-10
1.70E-10 1.22E-10 1.11E-10 1.20E-10 7.67E-11 7.66E-11 1.34E-10 1.11E-10
9.46E-11 1.31E-10 2.35E-10 2.82E-10 3.72E-10 3.57E-10 3.31E-10 3.35E-10
2.42E-10 2.89E-10 1.72E-10 2.40E-10 2.08E-10 1.85E-10 3.97E-10 4.42E-10
0.4167 0.2500 0.4167 1 5.77297E-10 kpt; spin; max resid(k); each
band:
9.41E-11 8.79E-11 1.27E-10 1.38E-10 1.38E-10 1.63E-10 1.45E-10 1.81E-10
2.36E-10 2.19E-10 2.35E-10 2.25E-10 1.99E-10 2.01E-10 1.72E-10 1.65E-10
1.74E-10 9.95E-11 1.44E-10 1.16E-10 1.08E-10 1.10E-10 1.07E-10 1.02E-10
1.13E-10 1.28E-10 1.93E-10 2.19E-10 3.24E-10 2.99E-10 3.28E-10 3.22E-10
2.41E-10 2.13E-10 2.14E-10 2.30E-10 2.18E-10 2.28E-10 5.66E-10 5.77E-10
-0.4167 0.2500 0.4167 1 6.21430E-10 kpt; spin; max resid(k); each
band:
9.35E-11 8.83E-11 1.29E-10 1.38E-10 1.38E-10 1.62E-10 1.48E-10 1.79E-10
2.34E-10 2.15E-10 2.40E-10 2.26E-10 1.93E-10 1.99E-10 1.73E-10 1.66E-10
1.72E-10 1.05E-10 1.51E-10 1.17E-10 1.06E-10 1.09E-10 1.10E-10 9.91E-11
1.15E-10 1.19E-10 2.01E-10 2.27E-10 3.24E-10 2.98E-10 3.27E-10 3.29E-10
2.42E-10 2.11E-10 2.08E-10 2.19E-10 2.15E-10 2.17E-10 6.21E-10 5.01E-10
-0.2500 0.2500 0.4167 1 4.37777E-10 kpt; spin; max resid(k); each
band:
9.38E-11 9.03E-11 1.48E-10 1.61E-10 1.42E-10 1.67E-10 2.01E-10 2.29E-10
2.62E-10 2.52E-10 2.20E-10 2.32E-10 2.49E-10 2.58E-10 2.21E-10 2.07E-10
1.74E-10 1.27E-10 1.15E-10 1.24E-10 7.53E-11 7.13E-11 1.38E-10 1.10E-10
9.39E-11 1.26E-10 2.47E-10 2.86E-10 3.73E-10 3.56E-10 3.32E-10 3.32E-10
2.37E-10 2.91E-10 1.70E-10 2.42E-10 2.08E-10 2.09E-10 3.76E-10 4.38E-10
-0.0833 0.2500 0.4167 1 4.29757E-10 kpt; spin; max resid(k); each
band:
8.80E-11 8.52E-11 1.47E-10 1.78E-10 1.94E-10 2.26E-10 2.45E-10 2.56E-10
2.51E-10 2.32E-10 3.32E-10 3.28E-10 1.99E-10 2.09E-10 2.30E-10 1.97E-10
1.51E-10 1.71E-10 1.35E-10 1.19E-10 8.30E-11 8.17E-11 1.04E-10 1.28E-10
1.02E-10 1.37E-10 3.28E-10 3.33E-10 3.50E-10 3.81E-10 3.52E-10 3.48E-10
2.79E-10 2.87E-10 1.93E-10 1.65E-10 2.41E-10 2.22E-10 3.64E-10 4.30E-10
0.0833 0.4167 0.4167 1 3.65146E-10 kpt; spin; max resid(k); each
band:
8.95E-11 8.65E-11 1.18E-10 1.36E-10 2.10E-10 2.33E-10 2.72E-10 2.61E-10
2.91E-10 3.04E-10 2.38E-10 2.84E-10 1.86E-10 1.92E-10 1.83E-10 1.58E-10
1.52E-10 1.27E-10 1.48E-10 1.22E-10 1.32E-10 1.20E-10 8.96E-11 8.64E-11
1.31E-10 1.40E-10 3.08E-10 3.19E-10 3.45E-10 3.65E-10 3.41E-10 3.46E-10
2.21E-10 1.78E-10 1.93E-10 2.07E-10 2.52E-10 3.08E-10 3.50E-10 2.78E-10
0.2500 0.4167 0.4167 1 7.40919E-10 kpt; spin; max resid(k); each
band:
9.62E-11 9.45E-11 1.23E-10 1.38E-10 1.40E-10 1.67E-10 1.46E-10 1.80E-10
2.47E-10 2.09E-10 2.69E-10 2.27E-10 1.97E-10 2.00E-10 1.70E-10 1.48E-10
1.65E-10 1.10E-10 1.36E-10 1.18E-10 1.14E-10 1.04E-10 1.13E-10 1.08E-10
1.16E-10 1.21E-10 1.95E-10 2.19E-10 3.53E-10 3.26E-10 3.33E-10 3.11E-10
2.39E-10 1.94E-10 2.12E-10 2.30E-10 1.86E-10 2.39E-10 4.77E-10 7.41E-10
outwf : prtvol=0 or 1, do not print more k-points.
0.0833 0.0833 0.0833 2 1.86040E-09 kpt; spin; max resid(k); each
band:
1.11E-10 1.33E-10 1.65E-10 1.97E-10 1.37E-10 1.71E-10 1.58E-10 3.14E-10
3.01E-10 3.25E-10 1.89E-10 2.91E-10 2.55E-10 1.45E-10 1.53E-10 7.48E-11
3.01E-10 2.89E-10 2.90E-10 9.67E-11 1.35E-10 1.53E-10 5.00E-11 9.72E-11
1.46E-10 1.76E-10 2.24E-10 3.87E-10 3.83E-10 3.61E-10 3.75E-10 3.40E-10
3.15E-10 3.63E-10 3.37E-10 2.14E-10 2.17E-10 2.92E-10 4.52E-10 1.86E-09
0.2500 0.0833 0.0833 2 4.31143E-10 kpt; spin; max resid(k); each
band:
1.04E-10 1.10E-10 1.67E-10 1.90E-10 2.31E-10 2.26E-10 1.97E-10 2.62E-10
2.64E-10 2.54E-10 2.75E-10 2.32E-10 1.76E-10 1.77E-10 1.62E-10 2.38E-10
2.22E-10 2.24E-10 2.91E-10 1.19E-10 7.77E-11 7.84E-11 8.32E-11 1.25E-10
1.32E-10 1.44E-10 2.95E-10 3.18E-10 3.73E-10 3.14E-10 4.00E-10 3.04E-10
2.83E-10 2.60E-10 2.63E-10 3.41E-10 2.67E-10 2.79E-10 1.87E-10 4.31E-10
0.4167 0.0833 0.0833 2 3.96608E-10 kpt; spin; max resid(k); each
band:
9.17E-11 9.17E-11 2.02E-10 2.28E-10 2.31E-10 2.20E-10 1.59E-10 2.02E-10
2.52E-10 2.44E-10 2.70E-10 2.31E-10 2.13E-10 1.92E-10 1.89E-10 2.31E-10
1.91E-10 2.32E-10 1.57E-10 1.15E-10 6.12E-11 5.43E-11 9.86E-11 1.30E-10
1.03E-10 1.14E-10 3.23E-10 3.31E-10 2.94E-10 2.83E-10 2.97E-10 2.83E-10
3.32E-10 2.61E-10 2.83E-10 2.59E-10 2.95E-10 3.55E-10 3.97E-10 3.14E-10
-0.4167 0.0833 0.0833 2 3.95013E-10 kpt; spin; max resid(k); each
band:
9.14E-11 9.21E-11 2.02E-10 2.28E-10 2.32E-10 2.21E-10 1.53E-10 2.04E-10
2.57E-10 2.41E-10 2.68E-10 2.29E-10 2.11E-10 1.88E-10 1.94E-10 2.36E-10
1.83E-10 2.40E-10 1.65E-10 1.14E-10 5.40E-11 5.43E-11 1.06E-10 1.26E-10
1.05E-10 1.15E-10 3.18E-10 3.37E-10 2.91E-10 2.70E-10 3.02E-10 2.74E-10
3.20E-10 2.69E-10 2.70E-10 2.42E-10 2.89E-10 3.56E-10 3.95E-10 3.54E-10
-0.2500 0.0833 0.0833 2 7.08905E-10 kpt; spin; max resid(k); each
band:
1.03E-10 1.11E-10 1.69E-10 1.90E-10 2.32E-10 2.23E-10 1.98E-10 2.58E-10
2.73E-10 2.41E-10 2.73E-10 2.34E-10 1.73E-10 1.83E-10 1.64E-10 2.33E-10
2.23E-10 2.21E-10 2.99E-10 1.17E-10 8.45E-11 7.76E-11 8.42E-11 1.14E-10
1.37E-10 1.40E-10 2.84E-10 3.31E-10 3.71E-10 3.15E-10 4.05E-10 3.10E-10
2.90E-10 2.49E-10 2.60E-10 3.65E-10 2.94E-10 2.60E-10 1.97E-10 7.09E-10
-0.0833 0.0833 0.0833 2 1.79406E-09 kpt; spin; max resid(k); each
band:
1.11E-10 1.32E-10 1.69E-10 1.97E-10 1.34E-10 1.71E-10 1.57E-10 3.15E-10
2.95E-10 3.27E-10 1.85E-10 2.91E-10 2.56E-10 1.55E-10 1.51E-10 6.88E-11
3.04E-10 2.80E-10 3.00E-10 9.93E-11 1.35E-10 1.53E-10 4.93E-11 8.29E-11
1.59E-10 1.64E-10 2.38E-10 3.79E-10 3.81E-10 3.36E-10 3.81E-10 3.37E-10
3.34E-10 3.66E-10 3.41E-10 2.27E-10 2.19E-10 2.52E-10 2.76E-10 1.79E-09
0.0833 0.2500 0.0833 2 3.75493E-10 kpt; spin; max resid(k); each
band:
1.02E-10 1.14E-10 1.69E-10 1.99E-10 2.35E-10 2.08E-10 1.96E-10 2.55E-10
2.75E-10 2.57E-10 2.73E-10 2.17E-10 2.19E-10 1.81E-10 1.61E-10 2.00E-10
2.43E-10 2.22E-10 2.81E-10 1.15E-10 8.16E-11 8.58E-11 8.53E-11 1.25E-10
1.34E-10 1.62E-10 2.45E-10 3.61E-10 3.43E-10 3.26E-10 3.75E-10 3.16E-10
2.89E-10 2.69E-10 2.58E-10 3.27E-10 2.31E-10 2.46E-10 2.49E-10 2.84E-10
0.2500 0.2500 0.0833 2 3.66505E-10 kpt; spin; max resid(k); each
band:
9.83E-11 1.09E-10 1.25E-10 1.85E-10 2.26E-10 2.17E-10 2.41E-10 2.35E-10
2.32E-10 2.63E-10 2.51E-10 2.22E-10 1.76E-10 2.34E-10 2.40E-10 2.02E-10
1.91E-10 2.15E-10 2.41E-10 1.07E-10 1.04E-10 8.09E-11 9.49E-11 1.44E-10
9.08E-11 1.78E-10 2.48E-10 3.04E-10 3.67E-10 3.31E-10 3.62E-10 3.23E-10
2.41E-10 2.88E-10 2.98E-10 2.18E-10 2.66E-10 3.00E-10 2.31E-10 2.65E-10
0.4167 0.2500 0.0833 2 5.05327E-10 kpt; spin; max resid(k); each
band:
8.86E-11 9.19E-11 1.37E-10 1.77E-10 1.86E-10 2.13E-10 2.21E-10 2.45E-10
2.52E-10 2.62E-10 2.21E-10 2.08E-10 2.24E-10 2.40E-10 2.63E-10 2.21E-10
2.23E-10 1.80E-10 1.32E-10 1.12E-10 8.23E-11 7.79E-11 8.72E-11 1.14E-10
8.85E-11 1.62E-10 2.74E-10 2.73E-10 3.44E-10 3.27E-10 3.37E-10 3.16E-10
2.66E-10 2.68E-10 2.87E-10 2.79E-10 2.56E-10 5.05E-10 1.86E-10 4.91E-10
-0.4167 0.2500 0.0833 2 8.73967E-10 kpt; spin; max resid(k); each
band:
8.80E-11 9.43E-11 1.37E-10 1.77E-10 1.87E-10 2.11E-10 2.21E-10 2.44E-10
2.62E-10 2.49E-10 2.24E-10 2.05E-10 2.11E-10 2.51E-10 2.52E-10 2.20E-10
2.22E-10 1.91E-10 1.37E-10 1.07E-10 8.47E-11 8.17E-11 8.96E-11 1.17E-10
9.93E-11 1.56E-10 2.55E-10 2.83E-10 3.48E-10 3.28E-10 3.43E-10 3.11E-10
2.78E-10 2.59E-10 2.81E-10 3.12E-10 3.29E-10 3.79E-10 2.37E-10 8.74E-10
-0.2500 0.2500 0.0833 2 6.85306E-10 kpt; spin; max resid(k); each
band:
9.61E-11 1.13E-10 1.27E-10 1.85E-10 2.27E-10 2.15E-10 2.36E-10 2.38E-10
2.33E-10 2.53E-10 2.47E-10 2.17E-10 1.78E-10 2.51E-10 2.31E-10 1.95E-10
1.91E-10 2.16E-10 2.53E-10 1.08E-10 1.04E-10 8.20E-11 8.97E-11 1.41E-10
9.72E-11 1.72E-10 2.45E-10 3.22E-10 3.76E-10 3.41E-10 3.57E-10 3.09E-10
2.36E-10 2.89E-10 3.05E-10 2.18E-10 2.60E-10 2.91E-10 6.85E-10 6.59E-10
-0.0833 0.2500 0.0833 2 4.43608E-10 kpt; spin; max resid(k); each
band:
1.00E-10 1.15E-10 1.71E-10 1.99E-10 2.37E-10 2.06E-10 1.95E-10 2.50E-10
2.72E-10 2.66E-10 2.66E-10 2.26E-10 2.07E-10 1.84E-10 1.61E-10 2.00E-10
2.39E-10 2.21E-10 2.89E-10 1.14E-10 8.17E-11 8.36E-11 9.17E-11 1.20E-10
1.43E-10 1.60E-10 2.49E-10 3.36E-10 3.50E-10 3.32E-10 3.69E-10 3.19E-10
2.94E-10 2.55E-10 2.64E-10 3.05E-10 2.26E-10 2.30E-10 3.44E-10 4.44E-10
0.0833 0.4167 0.0833 2 3.49686E-10 kpt; spin; max resid(k); each
band:
9.15E-11 9.57E-11 2.06E-10 2.41E-10 2.18E-10 2.17E-10 1.61E-10 2.09E-10
2.44E-10 2.23E-10 2.71E-10 2.58E-10 2.09E-10 2.28E-10 1.86E-10 2.00E-10
1.90E-10 2.37E-10 1.65E-10 1.15E-10 6.04E-11 8.13E-11 1.04E-10 1.30E-10
1.15E-10 1.23E-10 2.53E-10 2.66E-10 3.48E-10 3.50E-10 3.09E-10 2.81E-10
2.86E-10 2.73E-10 2.79E-10 2.89E-10 2.48E-10 3.29E-10 2.45E-10 2.91E-10
0.2500 0.4167 0.0833 2 4.73209E-10 kpt; spin; max resid(k); each
band:
9.06E-11 9.09E-11 1.42E-10 1.78E-10 1.88E-10 2.14E-10 2.35E-10 2.28E-10
2.55E-10 2.45E-10 2.60E-10 2.42E-10 2.16E-10 2.18E-10 2.57E-10 2.13E-10
1.56E-10 2.04E-10 1.48E-10 1.12E-10 8.98E-11 7.49E-11 1.01E-10 1.20E-10
1.15E-10 1.67E-10 2.47E-10 2.69E-10 3.44E-10 3.40E-10 3.13E-10 3.27E-10
3.10E-10 2.69E-10 2.41E-10 2.46E-10 2.45E-10 2.27E-10 2.94E-10 4.73E-10
0.4167 0.4167 0.0833 2 3.73454E-10 kpt; spin; max resid(k); each
band:
8.79E-11 8.84E-11 1.12E-10 1.30E-10 1.93E-10 2.06E-10 2.54E-10 2.39E-10
2.39E-10 2.47E-10 2.51E-10 2.44E-10 2.61E-10 2.63E-10 1.88E-10 1.79E-10
1.49E-10 1.44E-10 1.44E-10 1.10E-10 1.42E-10 1.12E-10 8.20E-11 8.54E-11
1.54E-10 1.92E-10 2.25E-10 2.45E-10 3.02E-10 3.09E-10 3.09E-10 3.14E-10
2.31E-10 1.93E-10 2.48E-10 2.66E-10 2.69E-10 2.96E-10 3.24E-10 3.73E-10
-0.4167 0.4167 0.0833 2 3.15624E-10 kpt; spin; max resid(k); each
band:
8.34E-11 9.53E-11 1.12E-10 1.29E-10 1.95E-10 2.02E-10 2.51E-10 2.49E-10
2.41E-10 2.41E-10 2.49E-10 2.46E-10 2.49E-10 2.76E-10 1.82E-10 1.81E-10
1.49E-10 1.47E-10 1.49E-10 1.13E-10 1.37E-10 1.12E-10 8.54E-11 8.31E-11
1.62E-10 1.86E-10 2.17E-10 2.57E-10 3.07E-10 3.08E-10 3.16E-10 3.03E-10
2.33E-10 1.90E-10 2.35E-10 2.79E-10 2.67E-10 2.54E-10 2.92E-10 3.13E-10
-0.2500 0.4167 0.0833 2 4.86891E-10 kpt; spin; max resid(k); each
band:
9.02E-11 9.37E-11 1.43E-10 1.78E-10 1.90E-10 2.11E-10 2.34E-10 2.24E-10
2.59E-10 2.48E-10 2.52E-10 2.42E-10 2.26E-10 2.05E-10 2.62E-10 2.09E-10
1.58E-10 2.06E-10 1.55E-10 1.10E-10 8.88E-11 7.38E-11 1.02E-10 1.16E-10
1.07E-10 1.67E-10 2.40E-10 2.75E-10 3.47E-10 3.43E-10 3.08E-10 3.30E-10
3.13E-10 2.63E-10 2.30E-10 2.48E-10 2.47E-10 2.46E-10 2.82E-10 4.87E-10
-0.0833 0.4167 0.0833 2 4.37535E-10 kpt; spin; max resid(k); each
band:
9.17E-11 9.70E-11 2.06E-10 2.41E-10 2.23E-10 2.13E-10 1.61E-10 2.07E-10
2.44E-10 2.28E-10 2.69E-10 2.57E-10 2.11E-10 2.28E-10 1.87E-10 1.96E-10
1.89E-10 2.39E-10 1.68E-10 1.17E-10 6.36E-11 7.56E-11 1.01E-10 1.18E-10
1.21E-10 1.36E-10 2.56E-10 2.64E-10 3.39E-10 3.54E-10 3.08E-10 2.82E-10
2.86E-10 2.76E-10 2.70E-10 3.04E-10 2.52E-10 4.38E-10 2.72E-10 2.81E-10
0.0833 0.0833 0.2500 2 3.98460E-10 kpt; spin; max resid(k); each
band:
1.01E-10 1.04E-10 1.75E-10 1.96E-10 2.30E-10 1.87E-10 2.09E-10 2.54E-10
2.61E-10 2.39E-10 3.22E-10 2.44E-10 1.97E-10 2.10E-10 1.69E-10 2.33E-10
2.43E-10 2.13E-10 2.58E-10 1.21E-10 7.61E-11 8.15E-11 7.25E-11 1.30E-10
1.44E-10 1.44E-10 3.06E-10 3.10E-10 3.51E-10 3.66E-10 3.27E-10 3.98E-10
3.19E-10 2.62E-10 2.42E-10 2.58E-10 2.14E-10 2.58E-10 2.99E-10 3.93E-10
0.2500 0.0833 0.2500 2 3.73505E-10 kpt; spin; max resid(k); each
band:
9.63E-11 1.00E-10 1.39E-10 1.85E-10 2.19E-10 2.20E-10 2.64E-10 2.27E-10
2.72E-10 2.54E-10 2.44E-10 2.34E-10 2.02E-10 2.53E-10 1.95E-10 2.21E-10
1.84E-10 2.10E-10 2.38E-10 1.22E-10 9.34E-11 1.12E-10 7.34E-11 1.50E-10
8.69E-11 1.45E-10 3.14E-10 3.27E-10 3.59E-10 3.44E-10 3.31E-10 3.06E-10
2.46E-10 2.69E-10 2.75E-10 2.31E-10 2.43E-10 2.29E-10 1.92E-10 3.74E-10
0.4167 0.0833 0.2500 2 4.03111E-10 kpt; spin; max resid(k); each
band:
9.29E-11 8.58E-11 1.50E-10 1.76E-10 2.00E-10 2.38E-10 2.42E-10 2.32E-10
2.44E-10 2.50E-10 2.63E-10 2.74E-10 2.01E-10 1.86E-10 2.30E-10 2.00E-10
1.63E-10 1.91E-10 1.40E-10 1.06E-10 9.39E-11 9.61E-11 9.03E-11 1.19E-10
9.14E-11 1.36E-10 3.23E-10 3.40E-10 3.04E-10 3.14E-10 2.92E-10 3.04E-10
2.93E-10 2.70E-10 2.49E-10 2.36E-10 2.96E-10 2.35E-10 2.69E-10 4.03E-10
-0.4167 0.0833 0.2500 2 6.15558E-10 kpt; spin; max resid(k); each
band:
9.18E-11 8.74E-11 1.50E-10 1.76E-10 2.04E-10 2.34E-10 2.38E-10 2.35E-10
2.46E-10 2.50E-10 2.61E-10 2.78E-10 1.97E-10 1.83E-10 2.32E-10 1.94E-10
1.61E-10 1.97E-10 1.42E-10 1.04E-10 9.31E-11 9.66E-11 9.23E-11 1.18E-10
9.51E-11 1.34E-10 3.23E-10 3.38E-10 3.04E-10 3.17E-10 2.91E-10 3.04E-10
2.91E-10 2.79E-10 2.48E-10 2.38E-10 3.01E-10 2.56E-10 3.26E-10 6.16E-10
-0.2500 0.0833 0.2500 2 3.83449E-10 kpt; spin; max resid(k); each
band:
9.39E-11 9.94E-11 1.40E-10 1.83E-10 2.21E-10 2.17E-10 2.64E-10 2.21E-10
2.76E-10 2.50E-10 2.48E-10 2.41E-10 1.97E-10 2.48E-10 1.90E-10 2.17E-10
1.88E-10 2.07E-10 2.44E-10 1.22E-10 9.60E-11 1.12E-10 7.15E-11 1.41E-10
9.43E-11 1.41E-10 3.14E-10 3.24E-10 3.83E-10 3.34E-10 3.39E-10 3.02E-10
2.45E-10 2.77E-10 2.76E-10 2.33E-10 2.37E-10 2.29E-10 1.75E-10 3.67E-10
-0.0833 0.0833 0.2500 2 4.69958E-10 kpt; spin; max resid(k); each
band:
9.92E-11 1.04E-10 1.76E-10 1.95E-10 2.31E-10 1.88E-10 2.12E-10 2.45E-10
2.63E-10 2.38E-10 3.30E-10 2.38E-10 2.01E-10 2.08E-10 1.71E-10 2.33E-10
2.42E-10 2.07E-10 2.62E-10 1.28E-10 6.83E-11 8.23E-11 7.60E-11 1.30E-10
1.55E-10 1.45E-10 3.02E-10 3.16E-10 3.58E-10 3.49E-10 3.32E-10 3.92E-10
3.19E-10 2.65E-10 2.49E-10 2.57E-10 2.23E-10 2.37E-10 2.80E-10 4.70E-10
0.0833 0.2500 0.2500 2 3.67199E-10 kpt; spin; max resid(k); each
band:
9.61E-11 9.83E-11 1.37E-10 1.93E-10 2.12E-10 2.12E-10 2.52E-10 2.53E-10
2.48E-10 2.70E-10 2.86E-10 2.75E-10 1.61E-10 2.26E-10 2.19E-10 1.86E-10
1.81E-10 1.89E-10 2.42E-10 1.20E-10 1.11E-10 9.71E-11 7.41E-11 1.46E-10
9.21E-11 1.56E-10 3.05E-10 3.54E-10 3.53E-10 3.37E-10 3.67E-10 2.98E-10
2.47E-10 2.59E-10 2.96E-10 2.35E-10 2.36E-10 2.62E-10 2.46E-10 2.52E-10
0.2500 0.2500 0.2500 2 4.18029E-10 kpt; spin; max resid(k); each
band:
1.00E-10 1.04E-10 1.34E-10 1.20E-10 2.21E-10 2.12E-10 1.91E-10 2.77E-10
2.41E-10 2.38E-10 2.29E-10 2.14E-10 2.12E-10 2.72E-10 2.54E-10 1.68E-10
2.29E-10 1.72E-10 1.39E-10 9.85E-11 8.34E-11 6.34E-11 1.72E-10 1.29E-10
8.28E-11 1.61E-10 2.17E-10 3.18E-10 3.54E-10 2.95E-10 3.30E-10 3.15E-10
2.78E-10 3.10E-10 2.78E-10 2.26E-10 2.10E-10 2.17E-10 3.61E-10 4.18E-10
0.4167 0.2500 0.2500 2 5.63456E-10 kpt; spin; max resid(k); each
band:
9.60E-11 9.21E-11 1.42E-10 1.62E-10 1.39E-10 1.55E-10 2.00E-10 2.27E-10
2.66E-10 2.45E-10 2.19E-10 2.23E-10 2.16E-10 2.19E-10 2.49E-10 2.20E-10
1.89E-10 1.39E-10 1.17E-10 1.06E-10 7.16E-11 8.35E-11 1.40E-10 1.11E-10
1.03E-10 1.37E-10 2.19E-10 2.65E-10 3.31E-10 3.13E-10 2.91E-10 2.91E-10
3.14E-10 2.75E-10 1.99E-10 2.41E-10 2.46E-10 2.04E-10 3.67E-10 5.63E-10
-0.4167 0.2500 0.2500 2 5.66501E-10 kpt; spin; max resid(k); each
band:
9.31E-11 9.39E-11 1.45E-10 1.61E-10 1.41E-10 1.52E-10 2.03E-10 2.24E-10
2.64E-10 2.48E-10 2.28E-10 2.16E-10 2.14E-10 2.22E-10 2.38E-10 2.24E-10
1.84E-10 1.43E-10 1.20E-10 1.04E-10 7.36E-11 8.18E-11 1.43E-10 1.09E-10
1.09E-10 1.38E-10 2.17E-10 2.69E-10 3.33E-10 3.11E-10 2.80E-10 2.98E-10
3.14E-10 2.86E-10 2.00E-10 2.40E-10 2.40E-10 2.02E-10 4.28E-10 5.67E-10
-0.2500 0.2500 0.2500 2 3.56571E-10 kpt; spin; max resid(k); each
band:
9.76E-11 1.03E-10 1.40E-10 1.18E-10 2.22E-10 2.10E-10 1.92E-10 2.73E-10
2.34E-10 2.43E-10 2.31E-10 2.23E-10 2.06E-10 2.67E-10 2.52E-10 1.63E-10
2.36E-10 1.68E-10 1.47E-10 9.75E-11 8.69E-11 6.46E-11 1.81E-10 1.26E-10
8.19E-11 1.60E-10 2.20E-10 3.23E-10 3.57E-10 2.94E-10 3.39E-10 3.10E-10
2.82E-10 3.15E-10 2.88E-10 2.30E-10 1.95E-10 3.31E-10 2.74E-10 2.24E-10
-0.0833 0.2500 0.2500 2 4.82163E-10 kpt; spin; max resid(k); each
band:
9.45E-11 9.81E-11 1.38E-10 1.91E-10 2.15E-10 2.09E-10 2.49E-10 2.48E-10
2.48E-10 2.77E-10 2.85E-10 2.71E-10 1.59E-10 2.32E-10 2.19E-10 1.86E-10
1.79E-10 1.88E-10 2.45E-10 1.17E-10 1.16E-10 1.01E-10 7.81E-11 1.45E-10
1.00E-10 1.47E-10 3.07E-10 3.33E-10 3.49E-10 3.47E-10 3.68E-10 3.02E-10
2.44E-10 2.62E-10 2.90E-10 2.38E-10 2.36E-10 2.13E-10 4.82E-10 2.89E-10
0.0833 0.4167 0.2500 2 3.38525E-10 kpt; spin; max resid(k); each
band:
9.17E-11 9.35E-11 1.48E-10 1.82E-10 1.90E-10 2.41E-10 2.33E-10 2.70E-10
2.42E-10 2.35E-10 2.89E-10 3.05E-10 1.92E-10 2.06E-10 2.14E-10 1.70E-10
1.99E-10 1.94E-10 1.25E-10 1.06E-10 1.21E-10 1.05E-10 8.24E-11 1.20E-10
9.50E-11 1.41E-10 3.22E-10 3.35E-10 3.39E-10 3.28E-10 3.25E-10 2.92E-10
2.89E-10 2.75E-10 2.33E-10 2.39E-10 2.28E-10 2.75E-10 2.97E-10 3.10E-10
0.2500 0.4167 0.2500 2 3.53068E-10 kpt; spin; max resid(k); each
band:
9.70E-11 9.46E-11 1.41E-10 1.66E-10 1.39E-10 1.59E-10 1.99E-10 2.30E-10
2.68E-10 2.39E-10 2.40E-10 2.11E-10 2.31E-10 2.49E-10 2.11E-10 1.99E-10
1.67E-10 1.41E-10 1.18E-10 1.08E-10 8.81E-11 8.36E-11 1.38E-10 1.14E-10
1.05E-10 1.40E-10 2.09E-10 2.66E-10 3.53E-10 3.44E-10 2.82E-10 2.98E-10
2.88E-10 2.92E-10 1.98E-10 2.24E-10 2.37E-10 2.27E-10 2.71E-10 3.49E-10
0.4167 0.4167 0.2500 2 5.42086E-10 kpt; spin; max resid(k); each
band:
9.70E-11 9.70E-11 1.16E-10 1.35E-10 1.25E-10 1.41E-10 1.57E-10 1.83E-10
2.34E-10 2.10E-10 2.14E-10 1.87E-10 2.16E-10 2.20E-10 1.74E-10 1.55E-10
1.70E-10 1.14E-10 1.38E-10 1.08E-10 1.18E-10 1.19E-10 1.08E-10 1.03E-10
1.35E-10 1.50E-10 1.62E-10 1.88E-10 3.10E-10 2.85E-10 3.28E-10 3.16E-10
2.20E-10 1.97E-10 2.57E-10 2.47E-10 1.96E-10 2.58E-10 4.77E-10 5.42E-10
-0.4167 0.4167 0.2500 2 4.35434E-10 kpt; spin; max resid(k); each
band:
9.32E-11 1.02E-10 1.18E-10 1.33E-10 1.28E-10 1.37E-10 1.62E-10 1.79E-10
2.32E-10 2.12E-10 2.12E-10 1.92E-10 2.18E-10 2.18E-10 1.69E-10 1.59E-10
1.69E-10 1.13E-10 1.43E-10 1.08E-10 1.18E-10 1.17E-10 1.11E-10 9.74E-11
1.35E-10 1.45E-10 1.59E-10 1.93E-10 3.04E-10 2.91E-10 3.40E-10 2.97E-10
2.17E-10 1.96E-10 2.64E-10 2.47E-10 2.01E-10 2.68E-10 4.35E-10 4.16E-10
-0.2500 0.4167 0.2500 2 3.89728E-10 kpt; spin; max resid(k); each
band:
9.46E-11 9.66E-11 1.43E-10 1.64E-10 1.41E-10 1.56E-10 2.03E-10 2.24E-10
2.64E-10 2.44E-10 2.36E-10 2.15E-10 2.35E-10 2.48E-10 2.09E-10 1.97E-10
1.67E-10 1.42E-10 1.20E-10 1.06E-10 8.81E-11 8.19E-11 1.45E-10 1.08E-10
1.03E-10 1.36E-10 2.19E-10 2.66E-10 3.52E-10 3.52E-10 2.76E-10 2.96E-10
2.90E-10 2.91E-10 1.89E-10 2.19E-10 2.50E-10 2.43E-10 3.56E-10 3.90E-10
-0.0833 0.4167 0.2500 2 3.74243E-10 kpt; spin; max resid(k); each
band:
9.18E-11 9.52E-11 1.48E-10 1.83E-10 1.94E-10 2.34E-10 2.33E-10 2.70E-10
2.42E-10 2.39E-10 2.84E-10 3.09E-10 1.86E-10 2.09E-10 2.15E-10 1.66E-10
1.99E-10 1.96E-10 1.26E-10 1.06E-10 1.26E-10 9.60E-11 8.59E-11 1.12E-10
9.02E-11 1.40E-10 3.19E-10 3.27E-10 3.43E-10 3.34E-10 3.16E-10 2.87E-10
2.90E-10 2.76E-10 2.38E-10 2.37E-10 2.23E-10 3.74E-10 2.56E-10 2.65E-10
0.0833 0.0833 0.4167 2 5.07585E-10 kpt; spin; max resid(k); each
band:
8.19E-11 8.48E-11 2.04E-10 2.29E-10 2.16E-10 2.11E-10 1.49E-10 2.09E-10
2.66E-10 2.29E-10 3.22E-10 2.77E-10 2.32E-10 2.65E-10 2.26E-10 2.42E-10
1.56E-10 1.87E-10 1.31E-10 1.01E-10 6.44E-11 6.68E-11 1.07E-10 1.43E-10
1.24E-10 1.25E-10 3.24E-10 3.08E-10 3.34E-10 3.31E-10 3.46E-10 2.87E-10
2.67E-10 3.12E-10 2.61E-10 2.31E-10 2.82E-10 2.71E-10 4.65E-10 5.08E-10
0.2500 0.0833 0.4167 2 5.98543E-10 kpt; spin; max resid(k); each
band:
8.27E-11 8.56E-11 1.43E-10 1.74E-10 1.93E-10 2.33E-10 2.45E-10 2.83E-10
2.27E-10 2.27E-10 2.50E-10 2.61E-10 2.37E-10 2.51E-10 2.49E-10 2.20E-10
2.00E-10 1.74E-10 1.20E-10 1.09E-10 9.26E-11 9.83E-11 8.54E-11 1.18E-10
8.73E-11 1.39E-10 3.08E-10 3.09E-10 3.91E-10 3.58E-10 3.67E-10 3.41E-10
2.65E-10 2.60E-10 2.15E-10 2.04E-10 2.25E-10 3.17E-10 2.88E-10 5.99E-10
0.4167 0.0833 0.4167 2 4.84560E-10 kpt; spin; max resid(k); each
band:
8.45E-11 7.76E-11 1.24E-10 1.36E-10 2.17E-10 2.47E-10 2.63E-10 2.83E-10
2.43E-10 2.49E-10 2.24E-10 2.53E-10 2.25E-10 2.25E-10 1.63E-10 1.58E-10
1.61E-10 1.32E-10 1.41E-10 1.09E-10 1.37E-10 1.30E-10 7.75E-11 7.70E-11
1.29E-10 1.48E-10 2.96E-10 3.11E-10 3.30E-10 3.41E-10 3.15E-10 3.18E-10
2.34E-10 1.92E-10 1.90E-10 2.14E-10 2.93E-10 2.74E-10 2.50E-10 4.85E-10
-0.4167 0.0833 0.4167 2 4.57934E-10 kpt; spin; max resid(k); each
band:
8.46E-11 7.80E-11 1.24E-10 1.36E-10 2.20E-10 2.46E-10 2.62E-10 2.77E-10
2.39E-10 2.54E-10 2.22E-10 2.59E-10 2.22E-10 2.26E-10 1.64E-10 1.58E-10
1.59E-10 1.34E-10 1.40E-10 1.13E-10 1.39E-10 1.29E-10 7.81E-11 7.77E-11
1.28E-10 1.45E-10 3.02E-10 3.14E-10 3.35E-10 3.38E-10 3.12E-10 3.19E-10
2.34E-10 1.93E-10 1.88E-10 2.15E-10 2.77E-10 2.42E-10 3.17E-10 4.58E-10
-0.2500 0.0833 0.4167 2 5.87014E-10 kpt; spin; max resid(k); each
band:
8.33E-11 8.56E-11 1.43E-10 1.75E-10 1.95E-10 2.37E-10 2.41E-10 2.78E-10
2.23E-10 2.22E-10 2.57E-10 2.67E-10 2.32E-10 2.48E-10 2.51E-10 2.26E-10
2.00E-10 1.74E-10 1.21E-10 1.11E-10 9.30E-11 1.01E-10 8.68E-11 1.16E-10
8.78E-11 1.33E-10 3.16E-10 3.15E-10 3.91E-10 3.54E-10 3.82E-10 3.46E-10
2.61E-10 2.62E-10 2.14E-10 1.95E-10 2.41E-10 3.21E-10 2.49E-10 5.87E-10
-0.0833 0.0833 0.4167 2 4.95314E-10 kpt; spin; max resid(k); each
band:
8.24E-11 8.48E-11 2.04E-10 2.28E-10 2.18E-10 2.13E-10 1.47E-10 2.07E-10
2.61E-10 2.27E-10 3.20E-10 2.83E-10 2.31E-10 2.58E-10 2.31E-10 2.51E-10
1.56E-10 1.86E-10 1.31E-10 1.01E-10 6.22E-11 6.82E-11 1.10E-10 1.40E-10
1.23E-10 1.27E-10 3.22E-10 3.26E-10 3.19E-10 3.34E-10 3.43E-10 2.94E-10
2.52E-10 3.13E-10 2.62E-10 2.28E-10 2.64E-10 2.30E-10 4.95E-10 4.35E-10
0.0833 0.2500 0.4167 2 4.62834E-10 kpt; spin; max resid(k); each
band:
8.72E-11 8.49E-11 1.46E-10 1.78E-10 1.92E-10 2.23E-10 2.49E-10 2.61E-10
2.50E-10 2.39E-10 3.29E-10 3.24E-10 2.05E-10 2.13E-10 2.26E-10 1.92E-10
1.49E-10 1.70E-10 1.34E-10 1.16E-10 8.50E-11 8.21E-11 1.01E-10 1.25E-10
1.06E-10 1.36E-10 3.24E-10 3.34E-10 3.51E-10 3.79E-10 3.51E-10 3.49E-10
2.81E-10 2.90E-10 1.91E-10 1.64E-10 2.58E-10 2.25E-10 3.55E-10 4.63E-10
0.2500 0.2500 0.4167 2 4.44513E-10 kpt; spin; max resid(k); each
band:
9.39E-11 8.95E-11 1.46E-10 1.61E-10 1.42E-10 1.66E-10 2.02E-10 2.33E-10
2.68E-10 2.55E-10 2.18E-10 2.25E-10 2.55E-10 2.63E-10 2.18E-10 2.02E-10
1.71E-10 1.24E-10 1.12E-10 1.21E-10 7.60E-11 7.58E-11 1.34E-10 1.10E-10
9.49E-11 1.30E-10 2.35E-10 2.82E-10 3.72E-10 3.57E-10 3.29E-10 3.34E-10
2.42E-10 2.89E-10 1.72E-10 2.40E-10 2.09E-10 1.85E-10 3.98E-10 4.45E-10
0.4167 0.2500 0.4167 2 5.78434E-10 kpt; spin; max resid(k); each
band:
9.41E-11 8.79E-11 1.27E-10 1.38E-10 1.37E-10 1.63E-10 1.46E-10 1.81E-10
2.37E-10 2.19E-10 2.33E-10 2.24E-10 1.98E-10 2.01E-10 1.71E-10 1.65E-10
1.74E-10 1.01E-10 1.44E-10 1.15E-10 1.08E-10 1.09E-10 1.07E-10 1.01E-10
1.14E-10 1.27E-10 1.94E-10 2.19E-10 3.23E-10 3.00E-10 3.29E-10 3.23E-10
2.40E-10 2.12E-10 2.13E-10 2.29E-10 2.19E-10 2.30E-10 5.68E-10 5.78E-10
-0.4167 0.2500 0.4167 2 6.21619E-10 kpt; spin; max resid(k); each
band:
9.35E-11 8.83E-11 1.29E-10 1.38E-10 1.37E-10 1.63E-10 1.46E-10 1.78E-10
2.33E-10 2.15E-10 2.41E-10 2.27E-10 1.93E-10 1.99E-10 1.72E-10 1.66E-10
1.72E-10 1.03E-10 1.51E-10 1.17E-10 1.06E-10 1.09E-10 1.10E-10 9.93E-11
1.14E-10 1.21E-10 2.01E-10 2.27E-10 3.25E-10 2.97E-10 3.27E-10 3.29E-10
2.43E-10 2.12E-10 2.09E-10 2.20E-10 2.16E-10 2.16E-10 6.22E-10 5.02E-10
-0.2500 0.2500 0.4167 2 4.37781E-10 kpt; spin; max resid(k); each
band:
9.37E-11 9.03E-11 1.48E-10 1.61E-10 1.42E-10 1.67E-10 1.99E-10 2.29E-10
2.62E-10 2.52E-10 2.21E-10 2.35E-10 2.47E-10 2.57E-10 2.22E-10 2.08E-10
1.72E-10 1.25E-10 1.14E-10 1.24E-10 7.58E-11 7.18E-11 1.37E-10 1.10E-10
9.34E-11 1.27E-10 2.47E-10 2.87E-10 3.73E-10 3.56E-10 3.34E-10 3.33E-10
2.36E-10 2.91E-10 1.70E-10 2.41E-10 2.07E-10 2.10E-10 3.74E-10 4.38E-10
-0.0833 0.2500 0.4167 2 4.31391E-10 kpt; spin; max resid(k); each
band:
8.80E-11 8.52E-11 1.47E-10 1.78E-10 1.94E-10 2.25E-10 2.45E-10 2.57E-10
2.48E-10 2.32E-10 3.33E-10 3.28E-10 1.99E-10 2.09E-10 2.31E-10 1.99E-10
1.50E-10 1.69E-10 1.35E-10 1.19E-10 8.32E-11 8.17E-11 1.04E-10 1.27E-10
1.02E-10 1.38E-10 3.28E-10 3.33E-10 3.50E-10 3.80E-10 3.53E-10 3.50E-10
2.79E-10 2.86E-10 1.93E-10 1.65E-10 2.40E-10 2.21E-10 3.63E-10 4.31E-10
0.0833 0.4167 0.4167 2 3.64502E-10 kpt; spin; max resid(k); each
band:
8.95E-11 8.65E-11 1.18E-10 1.36E-10 2.10E-10 2.32E-10 2.72E-10 2.61E-10
2.90E-10 3.07E-10 2.37E-10 2.82E-10 1.85E-10 1.92E-10 1.83E-10 1.56E-10
1.53E-10 1.27E-10 1.49E-10 1.22E-10 1.32E-10 1.19E-10 8.93E-11 8.63E-11
1.31E-10 1.39E-10 3.08E-10 3.19E-10 3.45E-10 3.65E-10 3.41E-10 3.47E-10
2.21E-10 1.77E-10 1.94E-10 2.07E-10 2.53E-10 3.09E-10 3.52E-10 2.78E-10
0.2500 0.4167 0.4167 2 7.43849E-10 kpt; spin; max resid(k); each
band:
9.62E-11 9.46E-11 1.23E-10 1.38E-10 1.40E-10 1.66E-10 1.46E-10 1.79E-10
2.48E-10 2.10E-10 2.68E-10 2.25E-10 1.97E-10 2.00E-10 1.71E-10 1.47E-10
1.65E-10 1.11E-10 1.36E-10 1.19E-10 1.13E-10 1.03E-10 1.13E-10 1.08E-10
1.17E-10 1.20E-10 1.95E-10 2.20E-10 3.53E-10 3.26E-10 3.33E-10 3.12E-10
2.39E-10 1.92E-10 2.12E-10 2.30E-10 1.86E-10 2.40E-10 4.78E-10 7.44E-10
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 8 atoms
0.363437967697 0.363499561017 0.363516499054
-0.363437967697 0.863499561017 0.136483500947
0.136562032303 -0.363499561020 0.863516499054
0.863437967697 0.136500438980 -0.363516499053
-0.340944739025 -0.341072110993 -0.340950565055
0.340944739024 0.158927889007 0.840950565056
0.840944739024 0.341072110990 0.159049434945
0.159055260975 0.841072110990 0.340950565056
rms dE/dt= 1.9024E-04; max dE/dt= 2.9786E-04; dE/dt below (all hartree)
1 0.000124782635 0.000297864003 0.000218919259
2 -0.000124782635 0.000297864003 -0.000218919259
3 -0.000124782635 -0.000297864003 0.000218919259
4 0.000124782635 -0.000297864003 -0.000218919259
5 0.000118476684 -0.000207148928 0.000089352549
6 -0.000118476684 -0.000207148928 -0.000089352549
7 -0.000118476684 0.000207148928 0.000089352549
8 0.000118476684 0.000207148928 -0.000089352549
cartesian coordinates (angstrom) at end:
1 1.60637052593090 1.60573847639300 1.60681964038562
2 -1.60637052593252 3.81445981830923 0.60328587692715
3 0.60359467956210 -1.60573847640313 3.81692515769394
4 3.81633573142551 0.60298286551310 -1.60681964038117
5 -1.50695202048191 -1.50666650136420 -1.50707344991492
6 1.50695202048029 0.70205484055203 3.71717896722769
7 3.71691722597491 1.50666650135407 0.70303206739339
8 0.70301318501270 3.71538784327030 1.50707344991938
cartesian forces (hartree/bohr) at end:
1 -0.00001493963041 -0.00003568192134 -0.00002620849596
2 0.00001493963041 -0.00003568192134 0.00002620849596
3 0.00001493963041 0.00003568192134 -0.00002620849596
4 -0.00001493963041 0.00003568192134 0.00002620849596
5 -0.00001418464898 0.00002481492115 -0.00001069707581
6 0.00001418464898 0.00002481492115 0.00001069707581
7 0.00001418464898 -0.00002481492115 -0.00001069707581
8 -0.00001418464898 -0.00002481492115 0.00001069707581
frms,max,avg= 2.2784093E-05 3.5681921E-05 0.000E+00 0.000E+00 0.000E+00
h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00076822663397 -0.00183483804964 -0.00134769496164
2 0.00076822663397 -0.00183483804964 0.00134769496164
3 0.00076822663397 0.00183483804964 -0.00134769496164
4 -0.00076822663397 0.00183483804964 0.00134769496164
5 -0.00072940393026 0.00127603446813 -0.00055006571872
6 0.00072940393026 0.00127603446813 0.00055006571872
7 0.00072940393026 -0.00127603446813 -0.00055006571872
8 -0.00072940393026 -0.00127603446813 0.00055006571872
frms,max,avg= 1.1716051E-03 1.8348380E-03 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 8.352457968300 8.347756845300 8.352988270100 bohr
= 4.419930410989 4.417442683832 4.420211034617 angstroms
Fermi (or HOMO) energy (hartree) = 0.10257 Average Vxc (hartree)=
-0.49501
Eigenvalues (hartree) for nkpt= 54 k points, SPIN UP:
kpt# 1, nband= 40, wtk= 0.01852, kpt= 0.0833 0.0833 0.0833 (reduced
coord)
-0.39175 -0.22039 -0.20045 -0.16749 -0.10964 -0.08518 -0.06712
-0.06095
-0.02859 -0.01498 -0.00517 -0.00259 0.00396 0.01005 0.01152
0.01209
0.02215 0.02877 0.03884 0.08629 0.08889 0.09572 0.09982
0.10142
0.11778 0.12716 0.13773 0.19912 0.20811 0.22333 0.23254
0.24248
0.26400 0.27703 0.29480 0.32069 0.33308 0.34882 0.39427
0.40199
kpt# 2, nband= 40, wtk= 0.01852, kpt= 0.2500 0.0833 0.0833 (reduced
coord)
-0.37650 -0.25719 -0.19575 -0.15371 -0.11517 -0.08799 -0.07590
-0.05287
-0.03873 -0.02008 -0.00319 0.00483 0.00715 0.01042 0.01462
0.01862
0.02522 0.03249 0.04433 0.07483 0.08489 0.09273 0.09812
0.10257
0.11154 0.12174 0.15200 0.18916 0.20177 0.21138 0.22183
0.24452
0.27588 0.29080 0.29918 0.31936 0.34455 0.35675 0.37776
0.40680
kpt# 3, nband= 40, wtk= 0.01852, kpt= 0.4167 0.0833 0.0833 (reduced
coord)
-0.34694 -0.30534 -0.17683 -0.15404 -0.11637 -0.09848 -0.07327
-0.06257
-0.03069 -0.02181 -0.00357 0.00388 0.00590 0.01129 0.01519
0.01733
0.02934 0.03811 0.05128 0.06206 0.08492 0.08761 0.09917
0.10194
0.10786 0.11253 0.16428 0.18145 0.18935 0.19641 0.24729
0.26526
0.27650 0.28967 0.30810 0.33103 0.33612 0.36737 0.38060
0.40250
kpt# 4, nband= 40, wtk= 0.01852, kpt= -0.4167 0.0833 0.0833 (reduced
coord)
-0.34694 -0.30534 -0.17683 -0.15404 -0.11637 -0.09848 -0.07327
-0.06257
-0.03069 -0.02181 -0.00357 0.00388 0.00590 0.01129 0.01519
0.01733
0.02934 0.03811 0.05128 0.06206 0.08492 0.08761 0.09917
0.10194
0.10786 0.11253 0.16428 0.18145 0.18935 0.19641 0.24729
0.26526
0.27650 0.28967 0.30810 0.33103 0.33612 0.36737 0.38060
0.40250
kpt# 5, nband= 40, wtk= 0.01852, kpt= -0.2500 0.0833 0.0833 (reduced
coord)
-0.37650 -0.25719 -0.19575 -0.15371 -0.11517 -0.08799 -0.07590
-0.05287
-0.03873 -0.02008 -0.00319 0.00483 0.00715 0.01041 0.01462
0.01862
0.02522 0.03249 0.04432 0.07483 0.08489 0.09273 0.09812
0.10257
0.11154 0.12174 0.15200 0.18916 0.20177 0.21138 0.22183
0.24452
0.27588 0.29080 0.29918 0.31936 0.34455 0.35675 0.37776
0.40679
kpt# 6, nband= 40, wtk= 0.01852, kpt= -0.0833 0.0833 0.0833 (reduced
coord)
-0.39175 -0.22039 -0.20045 -0.16749 -0.10964 -0.08518 -0.06712
-0.06095
-0.02859 -0.01498 -0.00517 -0.00259 0.00396 0.01005 0.01152
0.01210
0.02215 0.02877 0.03884 0.08630 0.08889 0.09572 0.09982
0.10142
0.11778 0.12716 0.13774 0.19912 0.20811 0.22333 0.23254
0.24248
0.26400 0.27703 0.29481 0.32069 0.33308 0.34882 0.39427
0.40199
kpt# 7, nband= 40, wtk= 0.01852, kpt= 0.0833 0.2500 0.0833 (reduced
coord)
-0.37649 -0.25706 -0.19589 -0.15371 -0.11525 -0.08801 -0.07584
-0.05289
-0.03869 -0.02007 -0.00333 0.00477 0.00713 0.01043 0.01462
0.01863
0.02525 0.03253 0.04437 0.07491 0.08486 0.09272 0.09808
0.10253
0.11153 0.12175 0.15198 0.18915 0.20176 0.21133 0.22196
0.24445
0.27574 0.29074 0.29918 0.31935 0.34448 0.35675 0.37766
0.40694
kpt# 8, nband= 40, wtk= 0.01852, kpt= 0.2500 0.2500 0.0833 (reduced
coord)
-0.36154 -0.25784 -0.22121 -0.15621 -0.12512 -0.09039 -0.07546
-0.04828
-0.03468 -0.01978 -0.01028 0.00291 0.01002 0.01169 0.01769
0.02440
0.03038 0.03921 0.04851 0.07397 0.07847 0.08451 0.09446
0.10017
0.10778 0.12202 0.15477 0.18848 0.20293 0.21724 0.22822
0.24315
0.25606 0.28436 0.29900 0.31168 0.34580 0.38880 0.41350
0.43960
kpt# 9, nband= 40, wtk= 0.01852, kpt= 0.4167 0.2500 0.0833 (reduced
coord)
-0.33273 -0.29320 -0.21022 -0.18024 -0.11799 -0.09391 -0.07278
-0.05326
-0.03352 -0.02332 -0.00739 -0.00176 0.00804 0.01318 0.02435
0.02908
0.03356 0.04063 0.05585 0.06327 0.07715 0.07844 0.09345
0.09562
0.10996 0.11657 0.16477 0.17989 0.20399 0.21213 0.23323
0.24247
0.26393 0.27772 0.29478 0.34575 0.37513 0.40740 0.41965
0.43720
kpt# 10, nband= 40, wtk= 0.01852, kpt= -0.4167 0.2500 0.0833 (reduced
coord)
-0.33273 -0.29320 -0.21022 -0.18024 -0.11799 -0.09391 -0.07278
-0.05326
-0.03352 -0.02332 -0.00739 -0.00176 0.00804 0.01318 0.02435
0.02908
0.03356 0.04063 0.05585 0.06327 0.07715 0.07844 0.09345
0.09562
0.10997 0.11657 0.16478 0.17989 0.20398 0.21213 0.23323
0.24247
0.26392 0.27772 0.29478 0.34575 0.37513 0.40740 0.41965
0.43720
kpt# 11, nband= 40, wtk= 0.01852, kpt= -0.2500 0.2500 0.0833 (reduced
coord)
-0.36154 -0.25784 -0.22121 -0.15621 -0.12512 -0.09039 -0.07546
-0.04828
-0.03468 -0.01978 -0.01028 0.00291 0.01001 0.01169 0.01769
0.02440
0.03038 0.03921 0.04850 0.07397 0.07847 0.08451 0.09446
0.10017
0.10778 0.12202 0.15477 0.18848 0.20293 0.21724 0.22822
0.24315
0.25606 0.28436 0.29900 0.31168 0.34580 0.38880 0.41350
0.43960
kpt# 12, nband= 40, wtk= 0.01852, kpt= -0.0833 0.2500 0.0833 (reduced
coord)
-0.37649 -0.25706 -0.19589 -0.15371 -0.11525 -0.08801 -0.07584
-0.05289
-0.03869 -0.02007 -0.00332 0.00477 0.00713 0.01043 0.01462
0.01863
0.02525 0.03253 0.04437 0.07491 0.08486 0.09272 0.09808
0.10253
0.11152 0.12175 0.15198 0.18915 0.20176 0.21133 0.22196
0.24445
0.27574 0.29074 0.29918 0.31935 0.34448 0.35675 0.37766
0.40694
kpt# 13, nband= 40, wtk= 0.01852, kpt= 0.0833 0.4167 0.0833 (reduced
coord)
-0.34689 -0.30524 -0.17695 -0.15409 -0.11641 -0.09849 -0.07322
-0.06254
-0.03071 -0.02182 -0.00367 0.00381 0.00585 0.01127 0.01515
0.01732
0.02939 0.03816 0.05136 0.06213 0.08490 0.08759 0.09912
0.10190
0.10785 0.11253 0.16421 0.18139 0.18930 0.19638 0.24719
0.26514
0.27673 0.28950 0.30804 0.33102 0.33610 0.36729 0.38067
0.40274
kpt# 14, nband= 40, wtk= 0.01852, kpt= 0.2500 0.4167 0.0833 (reduced
coord)
-0.33269 -0.29313 -0.21014 -0.18004 -0.11969 -0.10012 -0.06029
-0.04386
-0.03911 -0.02922 -0.01231 -0.00554 0.01311 0.01671 0.01914
0.02648
0.03580 0.04182 0.05667 0.06338 0.07727 0.07868 0.09415
0.09616
0.11062 0.11826 0.15813 0.17467 0.20684 0.21234 0.23957
0.24072
0.26845 0.27752 0.29760 0.34903 0.37644 0.38391 0.42012
0.43660
kpt# 15, nband= 40, wtk= 0.01852, kpt= 0.4167 0.4167 0.0833 (reduced
coord)
-0.30618 -0.28089 -0.24162 -0.21914 -0.10392 -0.08978 -0.06563
-0.05159
-0.03744 -0.03099 -0.01945 -0.01464 0.01410 0.01656 0.03109
0.03511
0.04520 0.05013 0.05694 0.06165 0.06686 0.06891 0.08972
0.09043
0.11824 0.12289 0.15153 0.16009 0.21113 0.21255 0.23441
0.24340
0.28186 0.30712 0.32119 0.33178 0.39321 0.40472 0.42951
0.43496
kpt# 16, nband= 40, wtk= 0.01852, kpt= -0.4167 0.4167 0.0833 (reduced
coord)
-0.30618 -0.28089 -0.24162 -0.21914 -0.10392 -0.08978 -0.06563
-0.05159
-0.03744 -0.03098 -0.01945 -0.01464 0.01410 0.01656 0.03109
0.03511
0.04520 0.05013 0.05694 0.06166 0.06686 0.06891 0.08972
0.09043
0.11824 0.12289 0.15153 0.16008 0.21113 0.21255 0.23441
0.24340
0.28186 0.30712 0.32119 0.33178 0.39321 0.40472 0.42951
0.43496
kpt# 17, nband= 40, wtk= 0.01852, kpt= -0.2500 0.4167 0.0833 (reduced
coord)
-0.33269 -0.29313 -0.21014 -0.18004 -0.11969 -0.10012 -0.06029
-0.04386
-0.03911 -0.02922 -0.01231 -0.00554 0.01311 0.01671 0.01914
0.02648
0.03579 0.04182 0.05667 0.06338 0.07727 0.07868 0.09415
0.09616
0.11062 0.11826 0.15814 0.17467 0.20684 0.21234 0.23957
0.24072
0.26845 0.27752 0.29760 0.34903 0.37644 0.38391 0.42012
0.43660
kpt# 18, nband= 40, wtk= 0.01852, kpt= -0.0833 0.4167 0.0833 (reduced
coord)
-0.34689 -0.30524 -0.17695 -0.15409 -0.11641 -0.09849 -0.07322
-0.06254
-0.03071 -0.02182 -0.00367 0.00381 0.00585 0.01127 0.01515
0.01732
0.02939 0.03816 0.05136 0.06213 0.08490 0.08759 0.09912
0.10190
0.10785 0.11253 0.16421 0.18139 0.18930 0.19638 0.24719
0.26515
0.27673 0.28950 0.30804 0.33102 0.33610 0.36729 0.38067
0.40274
kpt# 19, nband= 40, wtk= 0.01852, kpt= 0.0833 0.0833 0.2500 (reduced
coord)
-0.37651 -0.25718 -0.19584 -0.15363 -0.11524 -0.08797 -0.07579
-0.05288
-0.03873 -0.02001 -0.00325 0.00479 0.00713 0.01042 0.01460
0.01861
0.02523 0.03252 0.04432 0.07483 0.08492 0.09273 0.09812
0.10256
0.11156 0.12176 0.15195 0.18920 0.20175 0.21138 0.22185
0.24453
0.27592 0.29080 0.29917 0.31929 0.34454 0.35679 0.37773
0.40687
kpt# 20, nband= 40, wtk= 0.01852, kpt= 0.2500 0.0833 0.2500 (reduced
coord)
-0.36156 -0.25790 -0.22127 -0.15617 -0.12510 -0.09029 -0.07542
-0.04827
-0.03461 -0.01978 -0.01025 0.00289 0.00999 0.01173 0.01767
0.02441
0.03038 0.03920 0.04847 0.07393 0.07845 0.08452 0.09451
0.10021
0.10780 0.12202 0.15480 0.18852 0.20288 0.21735 0.22829
0.24313
0.25611 0.28422 0.29894 0.31183 0.34574 0.38878 0.41352
0.43946
kpt# 21, nband= 40, wtk= 0.01852, kpt= 0.4167 0.0833 0.2500 (reduced
coord)
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kpt# 22, nband= 40, wtk= 0.01852, kpt= -0.4167 0.0833 0.2500 (reduced
coord)
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kpt# 23, nband= 40, wtk= 0.01852, kpt= -0.2500 0.0833 0.2500 (reduced
coord)
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kpt# 24, nband= 40, wtk= 0.01852, kpt= -0.0833 0.0833 0.2500 (reduced
coord)
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kpt# 25, nband= 40, wtk= 0.01852, kpt= 0.0833 0.2500 0.2500 (reduced
coord)
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kpt# 26, nband= 40, wtk= 0.01852, kpt= 0.2500 0.2500 0.2500 (reduced
coord)
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kpt# 27, nband= 40, wtk= 0.01852, kpt= 0.4167 0.2500 0.2500 (reduced
coord)
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kpt# 28, nband= 40, wtk= 0.01852, kpt= -0.4167 0.2500 0.2500 (reduced
coord)
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0.11134 0.11725 0.15155 0.16606 0.20886 0.22718 0.25553
0.26583
0.28739 0.31392 0.32646 0.33475 0.34887 0.38772 0.41276
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kpt# 29, nband= 40, wtk= 0.01852, kpt= -0.2500 0.2500 0.2500 (reduced
coord)
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kpt# 30, nband= 40, wtk= 0.01852, kpt= -0.0833 0.2500 0.2500 (reduced
coord)
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kpt# 31, nband= 40, wtk= 0.01852, kpt= 0.0833 0.4167 0.2500 (reduced
coord)
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0.26380 0.27768 0.29508 0.34604 0.37507 0.40756 0.41957
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kpt# 32, nband= 40, wtk= 0.01852, kpt= 0.2500 0.4167 0.2500 (reduced
coord)
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0.11134 0.11726 0.15151 0.16603 0.20877 0.22708 0.25544
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kpt# 33, nband= 40, wtk= 0.01852, kpt= 0.4167 0.4167 0.2500 (reduced
coord)
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0.08745
0.11484 0.11824 0.14177 0.14825 0.22870 0.24192 0.27866
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0.30798 0.31666 0.33338 0.34105 0.37488 0.38663 0.42064
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kpt# 34, nband= 40, wtk= 0.01852, kpt= -0.4167 0.4167 0.2500 (reduced
coord)
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kpt# 35, nband= 40, wtk= 0.01852, kpt= -0.2500 0.4167 0.2500 (reduced
coord)
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kpt# 36, nband= 40, wtk= 0.01852, kpt= -0.0833 0.4167 0.2500 (reduced
coord)
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kpt# 37, nband= 40, wtk= 0.01852, kpt= 0.0833 0.0833 0.4167 (reduced
coord)
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kpt# 38, nband= 40, wtk= 0.01852, kpt= 0.2500 0.0833 0.4167 (reduced
coord)
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kpt# 39, nband= 40, wtk= 0.01852, kpt= 0.4167 0.0833 0.4167 (reduced
coord)
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kpt# 40, nband= 40, wtk= 0.01852, kpt= -0.4167 0.0833 0.4167 (reduced
coord)
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kpt# 41, nband= 40, wtk= 0.01852, kpt= -0.2500 0.0833 0.4167 (reduced
coord)
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kpt# 42, nband= 40, wtk= 0.01852, kpt= -0.0833 0.0833 0.4167 (reduced
coord)
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kpt# 43, nband= 40, wtk= 0.01852, kpt= 0.0833 0.2500 0.4167 (reduced
coord)
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0.03579 0.04179 0.05666 0.06336 0.07729 0.07869 0.09417
0.09618
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0.24086
0.26854 0.27755 0.29730 0.34877 0.37646 0.38379 0.42018
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kpt# 44, nband= 40, wtk= 0.01852, kpt= 0.2500 0.2500 0.4167 (reduced
coord)
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kpt# 45, nband= 40, wtk= 0.01852, kpt= 0.4167 0.2500 0.4167 (reduced
coord)
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kpt# 46, nband= 40, wtk= 0.01852, kpt= -0.4167 0.2500 0.4167 (reduced
coord)
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0.43436
kpt# 47, nband= 40, wtk= 0.01852, kpt= -0.2500 0.2500 0.4167 (reduced
coord)
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0.43982
kpt# 48, nband= 40, wtk= 0.01852, kpt= -0.0833 0.2500 0.4167 (reduced
coord)
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0.03579 0.04179 0.05666 0.06336 0.07729 0.07869 0.09417
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0.24086
0.26854 0.27755 0.29730 0.34877 0.37646 0.38379 0.42018
0.43668
kpt# 49, nband= 40, wtk= 0.01852, kpt= 0.0833 0.4167 0.4167 (reduced
coord)
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0.11825 0.12290 0.15152 0.16006 0.21117 0.21260 0.23444
0.24345
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0.43497
kpt# 50, nband= 40, wtk= 0.01852, kpt= 0.2500 0.4167 0.4167 (reduced
coord)
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0.05134 0.05948 0.06320 0.06800 0.06887 0.07386 0.08457
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0.30790 0.31681 0.33331 0.34099 0.37490 0.38654 0.42073
0.43446
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 54 k points, SPIN DOWN:
kpt# 1, nband= 40, wtk= 0.01852, kpt= 0.0833 0.0833 0.0833 (reduced
coord)
-0.39175 -0.22039 -0.20045 -0.16749 -0.10964 -0.08518 -0.06712
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0.01210
0.02215 0.02877 0.03884 0.08630 0.08889 0.09572 0.09982
0.10142
0.11778 0.12716 0.13774 0.19912 0.20811 0.22333 0.23254
0.24248
0.26400 0.27703 0.29481 0.32069 0.33308 0.34882 0.39427
0.40199
kpt# 2, nband= 40, wtk= 0.01852, kpt= 0.2500 0.0833 0.0833 (reduced
coord)
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0.01862
0.02522 0.03249 0.04432 0.07483 0.08489 0.09273 0.09812
0.10257
0.11154 0.12174 0.15200 0.18916 0.20177 0.21138 0.22183
0.24452
0.27588 0.29080 0.29918 0.31936 0.34455 0.35675 0.37776
0.40680
kpt# 3, nband= 40, wtk= 0.01852, kpt= 0.4167 0.0833 0.0833 (reduced
coord)
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-0.06257
-0.03069 -0.02181 -0.00357 0.00388 0.00590 0.01129 0.01519
0.01733
0.02934 0.03811 0.05128 0.06206 0.08492 0.08761 0.09917
0.10194
0.10786 0.11253 0.16428 0.18145 0.18935 0.19641 0.24729
0.26526
0.27650 0.28967 0.30810 0.33103 0.33612 0.36737 0.38060
0.40250
kpt# 4, nband= 40, wtk= 0.01852, kpt= -0.4167 0.0833 0.0833 (reduced
coord)
-0.34694 -0.30534 -0.17683 -0.15404 -0.11637 -0.09848 -0.07327
-0.06257
-0.03069 -0.02181 -0.00357 0.00388 0.00590 0.01129 0.01519
0.01733
0.02934 0.03811 0.05128 0.06206 0.08492 0.08761 0.09917
0.10194
0.10786 0.11253 0.16428 0.18145 0.18935 0.19641 0.24729
0.26526
0.27650 0.28967 0.30810 0.33103 0.33612 0.36737 0.38060
0.40250
kpt# 5, nband= 40, wtk= 0.01852, kpt= -0.2500 0.0833 0.0833 (reduced
coord)
-0.37650 -0.25719 -0.19575 -0.15371 -0.11517 -0.08799 -0.07590
-0.05287
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0.01862
0.02522 0.03249 0.04433 0.07483 0.08489 0.09273 0.09812
0.10257
0.11154 0.12174 0.15200 0.18916 0.20177 0.21138 0.22183
0.24452
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0.09565
0.10999 0.11659 0.16481 0.17995 0.20392 0.21220 0.23327
0.24248
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kpt# 42, nband= 40, wtk= 0.01852, kpt= -0.0833 0.0833 0.4167 (reduced
coord)
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0.02932 0.03812 0.05129 0.06208 0.08495 0.08762 0.09917
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0.10788 0.11255 0.16420 0.18138 0.18940 0.19649 0.24733
0.26529
0.27644 0.28970 0.30809 0.33102 0.33620 0.36740 0.38057
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kpt# 43, nband= 40, wtk= 0.01852, kpt= 0.0833 0.2500 0.4167 (reduced
coord)
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kpt# 44, nband= 40, wtk= 0.01852, kpt= 0.2500 0.2500 0.4167 (reduced
coord)
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0.11135 0.11727 0.15153 0.16605 0.20883 0.22714 0.25563
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kpt# 45, nband= 40, wtk= 0.01852, kpt= 0.4167 0.2500 0.4167 (reduced
coord)
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kpt# 46, nband= 40, wtk= 0.01852, kpt= -0.4167 0.2500 0.4167 (reduced
coord)
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0.05131 0.05944 0.06317 0.06799 0.06889 0.07384 0.08460
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0.11484 0.11823 0.14180 0.14828 0.22885 0.24207 0.27884
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0.43436
kpt# 47, nband= 40, wtk= 0.01852, kpt= -0.2500 0.2500 0.4167 (reduced
coord)
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0.09142
0.11135 0.11727 0.15153 0.16605 0.20883 0.22714 0.25563
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kpt# 48, nband= 40, wtk= 0.01852, kpt= -0.0833 0.2500 0.4167 (reduced
coord)
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kpt# 49, nband= 40, wtk= 0.01852, kpt= 0.0833 0.4167 0.4167 (reduced
coord)
-0.30617 -0.28085 -0.24171 -0.21920 -0.10385 -0.08969 -0.06562
-0.05156
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0.03511
0.04523 0.05013 0.05695 0.06167 0.06683 0.06890 0.08972
0.09044
0.11825 0.12290 0.15152 0.16006 0.21117 0.21260 0.23444
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kpt# 50, nband= 40, wtk= 0.01852, kpt= 0.2500 0.4167 0.4167 (reduced
coord)
-0.29332 -0.26957 -0.23387 -0.21374 -0.14603 -0.12948 -0.08823
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0.11486 0.11825 0.14176 0.14824 0.22872 0.24194 0.27866
0.28955
0.30790 0.31681 0.33331 0.34099 0.37490 0.38654 0.42073
0.43446
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 9.3182E-04 el/bohr^3 at reduced coord. 0.6333 0.8667 0.1333
, next min= 9.3182E-04 el/bohr^3 at reduced coord. 0.8667 0.1333 0.6333
,Max el dens= 7.5879E-01 el/bohr^3 at reduced coord. 0.5833 0.9167 0.0833
, next max= 7.5879E-01 el/bohr^3 at reduced coord. 0.9167 0.0833 0.5833
,Min spin pol zeta= -5.7884E-05 at reduced coord. 0.6167 0.8167 0.2000
, next min= -5.7884E-05 at reduced coord. 0.8833 0.1833 0.7000
,Max spin pol zeta= 5.7886E-05 at reduced coord. 0.1167 0.6833 0.8000
, next max= 5.7886E-05 at reduced coord. 0.3833 0.3167 0.3000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 1.08558979938054E+02
Hartree energy = 1.55284860468268E+01
XC energy = -4.99987766371767E+01
Ewald energy = -1.04917233351264E+02
PspCore energy = 2.09229115357443E+01
Loc. psp. energy= 6.56558954904197E+00
NL psp energy= -1.14519598068595E+02
>>>>>>>>> Etotal= -1.17859640987368E+02
Other information on the energy :
Total energy(eV)= -3.20712400793924E+03 ; Band energy (Ha)=
-1.6232475532E+00
--------------------------------------------------------------------------------
rms coord change= 1.4765E-04 atom, delta coord (reduced):
1 0.000278115035 -0.000031561286 0.000156616393
2 -0.000278115035 -0.000031561285 -0.000156616393
3 -0.000278115035 0.000031561285 0.000156616392
4 0.000278115035 0.000031561286 -0.000156616392
5 -0.000094822259 0.000115020429 -0.000075528032
6 0.000094822259 0.000115020429 0.000075528032
7 0.000094822259 -0.000115020429 -0.000075528034
8 -0.000094822259 -0.000115020429 0.000075528034
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.96703521E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.66426201E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.41475111E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.2794E-01
GPa]
- sigma(1 1)= -8.72931784E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.25490344E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -7.10444212E-02 sigma(2 1)= 0.00000000E+00
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 8.3524579683E+00 8.3477568453E+00 8.3529882701E+00 Bohr
amu 5.58470000E+01 2.80855000E+01
diemac 1.20000000E+01
dilatmx 1.05000000E+00
ecut 5.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -1.1785964099E+02
fcart -1.4939630412E-05 -3.5681921344E-05 -2.6208495963E-05
1.4939630412E-05 -3.5681921344E-05 2.6208495963E-05
1.4939630412E-05 3.5681921344E-05 -2.6208495963E-05
-1.4939630412E-05 3.5681921344E-05 2.6208495963E-05
-1.4184648979E-05 2.4814921149E-05 -1.0697075806E-05
1.4184648979E-05 2.4814921149E-05 1.0697075806E-05
1.4184648979E-05 -2.4814921149E-05 -1.0697075806E-05
-1.4184648979E-05 -2.4814921149E-05 1.0697075806E-05
ionmov 3
kpt 8.33333333E-02 8.33333333E-02 8.33333333E-02
2.50000000E-01 8.33333333E-02 8.33333333E-02
4.16666667E-01 8.33333333E-02 8.33333333E-02
-4.16666667E-01 8.33333333E-02 8.33333333E-02
-2.50000000E-01 8.33333333E-02 8.33333333E-02
-8.33333333E-02 8.33333333E-02 8.33333333E-02
8.33333333E-02 2.50000000E-01 8.33333333E-02
2.50000000E-01 2.50000000E-01 8.33333333E-02
4.16666667E-01 2.50000000E-01 8.33333333E-02
-4.16666667E-01 2.50000000E-01 8.33333333E-02
-2.50000000E-01 2.50000000E-01 8.33333333E-02
-8.33333333E-02 2.50000000E-01 8.33333333E-02
8.33333333E-02 4.16666667E-01 8.33333333E-02
2.50000000E-01 4.16666667E-01 8.33333333E-02
4.16666667E-01 4.16666667E-01 8.33333333E-02
-4.16666667E-01 4.16666667E-01 8.33333333E-02
-2.50000000E-01 4.16666667E-01 8.33333333E-02
-8.33333333E-02 4.16666667E-01 8.33333333E-02
8.33333333E-02 8.33333333E-02 2.50000000E-01
2.50000000E-01 8.33333333E-02 2.50000000E-01
4.16666667E-01 8.33333333E-02 2.50000000E-01
-4.16666667E-01 8.33333333E-02 2.50000000E-01
-2.50000000E-01 8.33333333E-02 2.50000000E-01
-8.33333333E-02 8.33333333E-02 2.50000000E-01
8.33333333E-02 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
4.16666667E-01 2.50000000E-01 2.50000000E-01
-4.16666667E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-8.33333333E-02 2.50000000E-01 2.50000000E-01
8.33333333E-02 4.16666667E-01 2.50000000E-01
2.50000000E-01 4.16666667E-01 2.50000000E-01
4.16666667E-01 4.16666667E-01 2.50000000E-01
-4.16666667E-01 4.16666667E-01 2.50000000E-01
-2.50000000E-01 4.16666667E-01 2.50000000E-01
-8.33333333E-02 4.16666667E-01 2.50000000E-01
8.33333333E-02 8.33333333E-02 4.16666667E-01
2.50000000E-01 8.33333333E-02 4.16666667E-01
4.16666667E-01 8.33333333E-02 4.16666667E-01
-4.16666667E-01 8.33333333E-02 4.16666667E-01
-2.50000000E-01 8.33333333E-02 4.16666667E-01
-8.33333333E-02 8.33333333E-02 4.16666667E-01
8.33333333E-02 2.50000000E-01 4.16666667E-01
2.50000000E-01 2.50000000E-01 4.16666667E-01
4.16666667E-01 2.50000000E-01 4.16666667E-01
-4.16666667E-01 2.50000000E-01 4.16666667E-01
-2.50000000E-01 2.50000000E-01 4.16666667E-01
-8.33333333E-02 2.50000000E-01 4.16666667E-01
8.33333333E-02 4.16666667E-01 4.16666667E-01
2.50000000E-01 4.16666667E-01 4.16666667E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 5.00865411E+01
kptopt 1
kptrlatt 6 0 0 0 6 0 0 0 6
P mkmem 54
natom 8
nband 40
ngfft 60 60 60
nkpt 54
nspden 2
nsppol 2
nstep 1000
nsym 4
ntime 70
ntypat 2
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
ptgroupma 7
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 19
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -2.0000000000E+00
strten -2.9670352138E-06 -7.6642620122E-06 -2.4147511117E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm 1 -1 1 -1
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
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000
toldfe 1.00000000E-06 Hartree
typat 1 1 1 1 2 2 2 2
wtk 0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852
outvar1 : prtvol=0, do not print more k-points.
xangst 1.6063705259E+00 1.6057384764E+00 1.6068196404E+00
-1.6063705259E+00 3.8144598183E+00 6.0328587693E-01
6.0359467956E-01 -1.6057384764E+00 3.8169251577E+00
3.8163357314E+00 6.0298286551E-01 -1.6068196404E+00
-1.5069520205E+00 -1.5066665014E+00 -1.5070734499E+00
1.5069520205E+00 7.0205484055E-01 3.7171789672E+00
3.7169172260E+00 1.5066665014E+00 7.0303206739E-01
7.0301318501E-01 3.7153878433E+00 1.5070734499E+00
xcart 3.0356003493E+00 3.0344059487E+00 3.0364490526E+00
-3.0356003493E+00 7.2082843714E+00 1.1400450825E+00
1.1406286349E+00 -3.0344059488E+00 7.2129431876E+00
7.2118293334E+00 1.1394724739E+00 -3.0364490526E+00
-2.8477266022E+00 -2.8471870493E+00 -2.8479560706E+00
2.8477266022E+00 1.3266913734E+00 7.0244502056E+00
7.0239555864E+00 2.8471870493E+00 1.3285380645E+00
1.3285023819E+00 7.0210654719E+00 2.8479560706E+00
xred 3.6343796770E-01 3.6349956102E-01 3.6351649905E-01
-3.6343796770E-01 8.6349956102E-01 1.3648350095E-01
1.3656203230E-01 -3.6349956102E-01 8.6351649905E-01
8.6343796770E-01 1.3650043898E-01 -3.6351649905E-01
-3.4094473902E-01 -3.4107211099E-01 -3.4095056506E-01
3.4094473902E-01 1.5892788901E-01 8.4095056506E-01
8.4094473902E-01 3.4107211099E-01 1.5904943494E-01
1.5905526098E-01 8.4107211099E-01 3.4095056506E-01
znucl 26.00000 14.00000
================================================================================
- Total cpu time (s,m,h): 189361.9 3156.03 52.601
- Total wall clock time (s,m,h): 189359.0 3155.98 52.600
- 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) 99564.635 52.6 99558.173 52.6 2587398
- projbd 36050.716 19.0 35962.411 19.0 4120716
- nonlop(apply) 28180.214 14.9 28169.668 14.9 2587398
- cgwf-O(npw) 7301.277 3.9 7411.783 3.9 -1
- vtowfk(ssdiag) 6664.626 3.5 6664.830 3.5 -1
- fourwf(den) 5548.110 2.9 5551.627 2.9 248832
- nonlop(forces) 4001.551 2.1 3998.749 2.1 248832
- 50 others 2014.873 1.1 2005.301 1.1
- subtotal 189326.002 100.0 189322.542 100.0
================================================================================
Calculation completed.
Delivered 9 WARNINGs and 23 COMMENTs to log file.
+Overall time at end (sec) : cpu= 189361.9 wall= 189359.0
Attachment:
FeSi(anti-ferr)relax.in
Description: 941174046-FeSi(anti-ferr)relax.in
- magnetic properties, ghada ameereh, 08/13/2007
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