The ABINIT Users Mailing List ( CLOSED )

[Hossein Rahnama <horahnama@yahoo.com>]

Dear Abinit users,
I want to calculate dielectric tensor of indium oxide. In ground state
calculations (according to rf1 lesson in tutorials), acell in output file is
1.0000E+00 instead of 19.004983. Please let me know these calculations is
correct or not?
Thank you in advanced for any suggestions.
Best wishes,
Rahnama 
 
# Crystalline In2O3 : computation of the total energy
 
 
kptopt 1
tolvrs 1.0d-18 
iscf 5 
acell 3*19.004983
ntypat 2 
znucl 49 8 
natom 40
natrd 40
spgroup 206
brvltt -1 
typat 16*1 24*2 
xred 
0.25000000 0.25000000 0.25000000 
0.25000000 0.75000000 0.75000000 
0.75000000 0.25000000 0.75000000
0.25000000 0.25000000 0.75000000
0.46599831 0.00000000 0.25000000
0.53400169 0.00000000 0.75000000
0.03400169 0.00000000 0.75000000
0.46599831 0.50000000 0.75000000
0.25000000 0.46599831 0.00000000
0.75000000 0.53400169 0.00000000
0.25000000 0.53400169 0.50000000
0.75000000 0.46599831 0.50000000
0.00000000 0.25000000 0.46599831
0.00000000 0.75000000 0.53400169
0.00000000 0.75000000 0.03400169
0.00000000 0.25000000 0.96599831
0.38994406 0.15438780 0.38213051
0.61005594 0.84561220 0.61786949
0.61005594 0.34561220 0.38213051
0.38994406 0.65438780 0.61786949
0.38994406 0.84561220 0.11786949
0.61005594 0.15438780 0.88213051
0.38213051 0.38994406 0.15438780
0.61786949 0.61005594 0.84561220
0.11005594 0.15438780 0.61786949
0.88994406 0.84561220 0.38213051
0.61786949 0.11005594 0.15438780
0.38213051 0.88994406 0.84561220
0.38213051 0.61005594 0.34561220
0.61786949 0.38994406 0.65438780
0.11786949 0.38994406 0.84561220
0.88213051 0.61005594 0.15438780
0.15438780 0.38213051 0.38994406
0.84561220 0.61786949 0.61005594
0.84561220 0.11786949 0.38994406
0.15438780 0.88213051 0.61005594
0.15438780 0.61786949 0.11005594
0.84561220 0.38213051 0.88994406
0.34561220 0.38213051 0.61005594
0.65438780 0.61786949 0.38994406 
nband 100 
ixc 1 
ecut 40.0 
kptrlatt 4 0 0 
0 4 0 
0 0 4 
nstep 20 
diemac 9.0 
 
Version 4.6.5 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 : Mon 26 May 2008.
- input file -> trf1_1.in
- output file -> trf1_1.out
- root for input files -> trf1_xi
- root for output files -> trf1_xo
 
Symmetries : space group Ia -3 (#206); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 5 ixc = 1
lmnmax = 6 lnmax = 6 mband = 100 mffmem = 1
P mgfft = 96 mkmem = 7 mpssoang= 3 mpw = 41523
mqgrid = 1201 natom = 40 nfft = 884736 nkpt = 7
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 644.290 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 443.515 Mbytes ; DEN or POT disk file : 6.752 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.14820000E+02 1.59994000E+01
diemac 9.00000000E+00
ecut 4.00000000E+01 Hartree
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kptrlen 6.58351923E+01
kptopt 1
kptrlatt 4 0 0 0 4 0 0 0 4
P mkmem 7
natom 40
nband 100
ngfft 96 96 96
nkpt 7
nstep 20
nsym 24
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
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
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
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
rprim -9.5024915000E+00 9.5024915000E+00 9.5024915000E+00
9.5024915000E+00 -9.5024915000E+00 9.5024915000E+00
9.5024915000E+00 9.5024915000E+00 -9.5024915000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 206
symrel 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
0 1 0 1 0 0 -1 -1 -1 0 0 1 -1 -1 -1 1 0 0
-1 -1 -1 0 0 1 0 1 0 0 0 1 0 1 0 -1 -1 -1
1 0 0 -1 -1 -1 0 1 0 -1 -1 -1 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 -1 -1 -1
0 1 0 -1 -1 -1 0 0 1 -1 -1 -1 0 1 0 1 0 0
-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
0 -1 0 -1 0 0 1 1 1 0 0 -1 1 1 1 -1 0 0
1 1 1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 1 1 1
-1 0 0 1 1 1 0 -1 0 1 1 1 -1 0 0 0 0 -1
0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 1 1 1
0 -1 0 1 1 1 0 0 -1 1 1 1 0 -1 0 -1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
tolvrs 1.00000000E-18
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
wtk 0.12500 0.18750 0.09375 0.18750 0.18750 0.12500
0.09375
xangst 2.5142509738E+00 2.5142509738E+00 2.5142509738E+00
2.5142509738E+00 7.5427529214E+00 7.5427529214E+00
7.5427529214E+00 2.5142509738E+00 7.5427529214E+00
2.5142509738E+00 2.5142509738E+00 7.5427529214E+00
4.6865468188E+00 -4.7000377883E-16 2.5142509738E+00
5.3704570764E+00 4.7000377883E-16 7.5427529214E+00
3.4195512877E-01 4.1125330648E-16 7.5427529214E+00
4.6865468188E+00 5.0285019476E+00 7.5427529214E+00
2.5142509738E+00 4.6865468188E+00 -4.7000377883E-16
7.5427529214E+00 5.3704570764E+00 9.4000755766E-16
2.5142509738E+00 5.3704570764E+00 5.0285019476E+00
7.5427529214E+00 4.6865468188E+00 5.0285019476E+00
-2.3500188941E-16 2.5142509738E+00 4.6865468188E+00
4.7000377883E-16 7.5427529214E+00 5.3704570764E+00
4.7000377883E-16 7.5427529214E+00 3.4195512877E-01
7.0500566824E-16 2.5142509738E+00 9.7150487665E+00
3.9216689303E+00 1.5526787060E+00 3.8430880276E+00
6.1353349649E+00 8.5043251893E+00 6.2139158677E+00
6.1353349649E+00 3.4758232416E+00 3.8430880276E+00
3.9216689303E+00 6.5811806536E+00 6.2139158677E+00
3.9216689303E+00 8.5043251893E+00 1.1854139201E+00
6.1353349649E+00 1.5526787060E+00 8.8715899752E+00
3.8430880276E+00 3.9216689303E+00 1.5526787060E+00
6.2139158677E+00 6.1353349649E+00 8.5043251893E+00
1.1068330173E+00 1.5526787060E+00 6.2139158677E+00
8.9501708780E+00 8.5043251893E+00 3.8430880276E+00
6.2139158677E+00 1.1068330173E+00 1.5526787060E+00
3.8430880276E+00 8.9501708780E+00 8.5043251893E+00
3.8430880276E+00 6.1353349649E+00 3.4758232416E+00
6.2139158677E+00 3.9216689303E+00 6.5811806536E+00
1.1854139201E+00 3.9216689303E+00 8.5043251893E+00
8.8715899752E+00 6.1353349649E+00 1.5526787060E+00
1.5526787060E+00 3.8430880276E+00 3.9216689303E+00
8.5043251893E+00 6.2139158677E+00 6.1353349649E+00
8.5043251893E+00 1.1854139201E+00 3.9216689303E+00
1.5526787060E+00 8.8715899752E+00 6.1353349649E+00
1.5526787060E+00 6.2139158677E+00 1.1068330173E+00
8.5043251893E+00 3.8430880276E+00 8.9501708780E+00
3.4758232416E+00 3.8430880276E+00 6.1353349649E+00
6.5811806536E+00 6.2139158677E+00 3.9216689303E+00
xcart 4.7512457500E+00 4.7512457500E+00 4.7512457500E+00
4.7512457500E+00 1.4253737250E+01 1.4253737250E+01
1.4253737250E+01 4.7512457500E+00 1.4253737250E+01
4.7512457500E+00 4.7512457500E+00 1.4253737250E+01
8.8562899596E+00 -8.8817841970E-16 4.7512457500E+00
1.0148693040E+01 8.8817841970E-16 1.4253737250E+01
6.4620154042E-01 7.7715611724E-16 1.4253737250E+01
8.8562899596E+00 9.5024915000E+00 1.4253737250E+01
4.7512457500E+00 8.8562899596E+00 -8.8817841970E-16
1.4253737250E+01 1.0148693040E+01 1.7763568394E-15
4.7512457500E+00 1.0148693040E+01 9.5024915000E+00
1.4253737250E+01 8.8562899596E+00 9.5024915000E+00
-4.4408920985E-16 4.7512457500E+00 8.8562899596E+00
8.8817841970E-16 1.4253737250E+01 1.0148693040E+01
8.8817841970E-16 1.4253737250E+01 6.4620154042E-01
1.3322676296E-15 4.7512457500E+00 1.8358781460E+01
7.4108802313E+00 2.9341375144E+00 7.2623838463E+00
1.1594102769E+01 1.6070845486E+01 1.1742599154E+01
1.1594102769E+01 6.5683539856E+00 7.2623838463E+00
7.4108802313E+00 1.2436629014E+01 1.1742599154E+01
7.4108802313E+00 1.6070845486E+01 2.2401076537E+00
1.1594102769E+01 2.9341375144E+00 1.6764875346E+01
7.2623838463E+00 7.4108802313E+00 2.9341375144E+00
1.1742599154E+01 1.1594102769E+01 1.6070845486E+01
2.0916112687E+00 2.9341375144E+00 1.1742599154E+01
1.6913371731E+01 1.6070845486E+01 7.2623838463E+00
1.1742599154E+01 2.0916112687E+00 2.9341375144E+00
7.2623838463E+00 1.6913371731E+01 1.6070845486E+01
7.2623838463E+00 1.1594102769E+01 6.5683539856E+00
1.1742599154E+01 7.4108802313E+00 1.2436629014E+01
2.2401076537E+00 7.4108802313E+00 1.6070845486E+01
1.6764875346E+01 1.1594102769E+01 2.9341375144E+00
2.9341375144E+00 7.2623838463E+00 7.4108802313E+00
1.6070845486E+01 1.1742599154E+01 1.1594102769E+01
1.6070845486E+01 2.2401076537E+00 7.4108802313E+00
2.9341375144E+00 1.6764875346E+01 1.1594102769E+01
2.9341375144E+00 1.1742599154E+01 2.0916112687E+00
1.6070845486E+01 7.2623838463E+00 1.6913371731E+01
6.5683539856E+00 7.2623838463E+00 1.1594102769E+01
1.2436629014E+01 1.1742599154E+01 7.4108802313E+00
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
1.5000000000E+00 1.0000000000E+00 1.0000000000E+00
1.0000000000E+00 1.5000000000E+00 1.0000000000E+00
1.0000000000E+00 1.0000000000E+00 5.0000000000E-01
2.5000000000E-01 7.1599831000E-01 4.6599831000E-01
7.5000000000E-01 1.2840016900E+00 5.3400169000E-01
7.5000000000E-01 7.8400169000E-01 3.4001690000E-02
1.2500000000E+00 1.2159983100E+00 9.6599831000E-01
4.6599831000E-01 2.5000000000E-01 7.1599831000E-01
5.3400169000E-01 7.5000000000E-01 1.2840016900E+00
1.0340016900E+00 7.5000000000E-01 7.8400169000E-01
9.6599831000E-01 1.2500000000E+00 1.2159983100E+00
7.1599831000E-01 4.6599831000E-01 2.5000000000E-01
1.2840016900E+00 5.3400169000E-01 7.5000000000E-01
7.8400169000E-01 3.4001690000E-02 7.5000000000E-01
1.2159983100E+00 9.6599831000E-01 2.5000000000E-01
5.3651831000E-01 7.7207457000E-01 5.4433186000E-01
1.4634816900E+00 1.2279254300E+00 1.4556681400E+00
7.2774271000E-01 9.9218645000E-01 9.5566814000E-01
1.2722572900E+00 1.0078135500E+00 1.0443318600E+00
9.6348169000E-01 5.0781355000E-01 1.2355562600E+00
1.0365183100E+00 1.4921864500E+00 7.6444374000E-01
5.4433186000E-01 5.3651831000E-01 7.7207457000E-01
1.4556681400E+00 1.4634816900E+00 1.2279254300E+00
7.7225729000E-01 7.2792543000E-01 2.6444374000E-01
1.2277427100E+00 1.2720745700E+00 1.7355562600E+00
2.6444374000E-01 7.7225729000E-01 7.2792543000E-01
1.7355562600E+00 1.2277427100E+00 1.2720745700E+00
9.5566814000E-01 7.2774271000E-01 9.9218645000E-01
1.0443318600E+00 1.2722572900E+00 1.0078135500E+00
1.2355562600E+00 9.6348169000E-01 5.0781355000E-01
7.6444374000E-01 1.0365183100E+00 1.4921864500E+00
7.7207457000E-01 5.4433186000E-01 5.3651831000E-01
1.2279254300E+00 1.4556681400E+00 1.4634816900E+00
5.0781355000E-01 1.2355562600E+00 9.6348169000E-01
1.4921864500E+00 7.6444374000E-01 1.0365183100E+00
7.2792543000E-01 2.6444374000E-01 7.7225729000E-01
1.2720745700E+00 1.7355562600E+00 1.2277427100E+00
9.9218645000E-01 9.5566814000E-01 7.2774271000E-01
1.0078135500E+00 1.0443318600E+00 1.2722572900E+00
znucl 49.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates 
(Bohr,Bohr^-1):
R(1)= -9.5024915 9.5024915 9.5024915 G(1)= 0.0000000 0.0526178 0.0526178
R(2)= 9.5024915 -9.5024915 9.5024915 G(2)= 0.0526178 0.0000000 0.0526178
R(3)= 9.5024915 9.5024915 -9.5024915 G(3)= 0.0526178 0.0526178 0.0000000
Unit cell volume ucvol= 3.4321990E+03 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 96 96 96
ecut(hartree)= 40.000 => boxcut(ratio)= 2.04870
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is ../../Psps_for_tests/49in_3_hgh
- pspatm: opening atomic psp file ../../Psps_for_tests/49in_3_hgh
Hartwigsen-Goedecker-Hutter psp for In, from PRB58, 3641 (1998) 
49.00000 3.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6100000
cc1 = 2.8657770; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.7706020; h11s= 1.2561940; h22s= -0.3972550; h33s= -0.2783290
rrp = 0.8581320; h11p= 0.4944590; h22p= -0.3807890; h33p= 0.0000000
k11p= 0.0663670; k22p= -0.0055630; k33p= 0.0000000
rrd = 1.0886910; h11d= 0.1292080; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0044480; k22d= 0.0000000; k33d= 0.0000000
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm: epsatm= 17.25867767
--- l ekb(1:nproj) -->
0 -0.872822 -0.248925 2.063593
1 -1.350798 1.725815
2 3.321137
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../../Psps_for_tests/8o_6_hgh
- pspatm: opening atomic psp file ../../Psps_for_tests/8o_6_hgh
Hartwigsen-Goedecker-Hutter psp for O, from PRB58, 3641 (1998) 
8.00000 6.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2476210
cc1 = -16.5803180; cc2 = 2.3957010; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.2217860; h11s= 18.2669170; h22s= 0.0000000; h33s= 0.0000000
rrp = 0.2568290; h11p= 0.0000000; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0044760; k22p= 0.0000000; k33p= 0.0000000
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm: epsatm= 0.06537478
--- l ekb(1:nproj) -->
0 0.706436
pspatm: atomic psp has been read and splines computed
5.33199048E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 100 bands with npw= 41523 for ikpt= 1
P newkpt: treating 100 bands with npw= 41466 for ikpt= 2
P newkpt: treating 100 bands with npw= 41471 for ikpt= 3
P newkpt: treating 100 bands with npw= 41471 for ikpt= 4
P newkpt: treating 100 bands with npw= 41471 for ikpt= 5
P newkpt: treating 100 bands with npw= 41470 for ikpt= 6
P newkpt: treating 100 bands with npw= 41407 for ikpt= 7
setup2: Arith. and geom. avg. npw (full set) are 41470.438 41470.429
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -412.35703377999 -4.124E+02 1.103E-01 1.187E+03 8.575E-02 8.575E-02
ETOT 2 -414.00892829980 -1.652E+00 7.998E-03 1.527E+03 8.820E-02 1.937E-02
ETOT 3 -414.39535724570 -3.864E-01 4.513E-03 5.113E+02 5.580E-02 5.336E-02
ETOT 4 -414.41280446385 -1.745E-02 2.948E-03 5.461E+02 1.075E-02 6.411E-02
ETOT 5 -414.41532742792 -2.523E-03 2.575E-03 5.958E+02 5.659E-03 6.977E-02
ETOT 6 -414.43664795145 -2.132E-02 1.718E-03 2.788E+01 7.283E-02 5.128E-03
ETOT 7 -414.43621564519 4.323E-04 8.297E-04 1.145E+01 5.755E-03 5.826E-03
ETOT 8 -414.43914017823 -2.925E-03 5.727E-04 7.689E+00 2.542E-03 4.639E-03
ETOT 9 -414.43933811941 -1.979E-04 8.016E-04 2.103E+00 1.067E-03 3.991E-03
ETOT 10 -414.43942194537 -8.383E-05 6.889E-04 2.873E-02 8.311E-04 3.216E-03
ETOT 11 -414.43942304878 -1.103E-06 7.343E-04 1.183E-02 3.529E-04 3.046E-03
ETOT 12 -414.43942330757 -2.588E-07 4.658E-04 2.188E-03 4.470E-05 3.053E-03
ETOT 13 -414.43942335212 -4.455E-08 3.971E-04 1.189E-04 1.563E-05 3.047E-03
ETOT 14 -414.43942335799 -5.868E-09 2.122E-04 5.779E-05 9.502E-06 3.047E-03
ETOT 15 -414.43942336015 -2.163E-09 1.589E-04 1.308E-05 7.756E-06 3.046E-03
ETOT 16 -414.43942336045 -2.987E-10 7.802E-05 3.649E-06 4.029E-06 3.045E-03
ETOT 17 -414.43942336061 -1.600E-10 5.500E-05 7.323E-07 4.759E-06 3.045E-03
ETOT 18 -414.43942336064 -2.757E-11 2.662E-05 3.561E-08 9.877E-07 3.045E-03
ETOT 19 -414.43942336062 2.041E-11 1.873E-05 9.158E-09 7.142E-08 3.045E-03
ETOT 20 -414.43942336063 -8.015E-12 2.080E-05 9.133E-09 6.121E-09 3.045E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.43586534E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.43586534E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.43586534E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 20 was not enough SCF cycles to converge;
potential residual= 9.133E-09 exceeds tolvrs= 1.000E-18
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.8373E-08; max= 2.0797E-05
0.1250 0.1250 0.1250 1 3.21301E-09 kpt; spin; max resid(k); each band:
1.16E-19 9.10E-20 9.41E-20 9.43E-20 1.39E-19 1.39E-19 1.39E-19 1.39E-19
1.23E-19 1.13E-19 1.13E-19 1.10E-19 1.27E-19 1.09E-19 1.09E-19 8.84E-20
1.08E-19 8.72E-20 8.72E-20 7.95E-20 7.95E-20 7.09E-20 7.09E-20 6.49E-20
1.81E-19 1.81E-19 4.54E-19 4.21E-19 4.21E-19 3.94E-19 6.61E-19 6.61E-19
8.18E-19 8.18E-19 9.18E-19 1.04E-18 1.69E-18 1.69E-18 1.54E-18 1.13E-18
1.13E-18 1.81E-18 1.02E-18 1.56E-18 1.60E-18 1.60E-18 2.08E-18 2.05E-18
2.05E-18 2.43E-18 2.43E-18 2.12E-18 3.47E-18 3.47E-18 4.28E-18 2.90E-18
3.59E-18 3.59E-18 3.34E-18 4.70E-18 4.70E-18 6.09E-18 4.10E-18 4.10E-18
8.41E-18 4.56E-18 5.53E-18 5.53E-18 2.79E-18 5.79E-18 5.79E-18 3.95E-18
3.95E-18 4.71E-18 4.70E-18 4.89E-18 6.42E-18 6.90E-18 6.89E-18 6.88E-18
6.88E-18 1.14E-17 1.23E-17 1.05E-17 1.05E-17 6.59E-18 6.59E-18 7.65E-18
8.07E-18 8.07E-18 3.54E-18 1.01E-17 1.01E-17 1.08E-17 1.08E-17 6.77E-18
1.49E-16 1.99E-09 1.46E-10 3.21E-09
0.3750 0.1250 0.1250 1 1.08973E-10 kpt; spin; max resid(k); each band:
1.05E-19 1.05E-19 8.99E-20 8.99E-20 1.38E-19 1.38E-19 1.26E-19 1.26E-19
1.26E-19 1.26E-19 1.07E-19 1.07E-19 1.15E-19 1.15E-19 1.03E-19 1.03E-19
1.01E-19 1.01E-19 8.98E-20 8.98E-20 8.72E-20 8.72E-20 7.04E-20 7.04E-20
2.47E-19 2.47E-19 4.90E-19 4.90E-19 5.75E-19 5.75E-19 4.28E-19 4.28E-19
5.19E-19 5.19E-19 8.72E-19 8.72E-19 1.60E-18 1.60E-18 1.27E-18 1.27E-18
2.14E-18 2.14E-18 1.96E-18 1.96E-18 2.19E-18 2.19E-18 1.84E-18 1.84E-18
2.07E-18 2.07E-18 1.99E-18 1.99E-18 2.24E-18 2.24E-18 3.22E-18 3.22E-18
2.48E-18 2.48E-18 3.72E-18 3.72E-18 3.41E-18 3.41E-18 3.74E-18 3.74E-18
4.50E-18 4.50E-18 4.75E-18 4.75E-18 5.70E-18 5.70E-18 5.64E-18 5.64E-18
6.68E-18 6.68E-18 7.37E-18 7.37E-18 6.57E-18 6.57E-18 8.25E-18 8.25E-18
9.64E-18 9.63E-18 9.61E-18 9.61E-18 8.41E-18 8.38E-18 9.08E-18 9.06E-18
1.06E-17 1.06E-17 6.41E-18 6.40E-18 9.22E-18 9.23E-18 9.16E-18 9.17E-18
1.25E-15 1.44E-15 9.29E-12 1.09E-10
-0.1250 0.1250 0.1250 1 2.07974E-05 kpt; spin; max resid(k); each band:
1.17E-19 1.40E-19 1.32E-19 9.72E-20 1.63E-19 1.55E-19 1.44E-19 1.39E-19
1.45E-19 1.12E-19 8.23E-20 9.59E-20 1.17E-19 1.28E-19 1.15E-19 1.04E-19
6.49E-20 5.08E-20 6.56E-20 9.05E-20 6.63E-20 7.86E-20 6.38E-20 5.86E-20
1.07E-19 3.03E-19 3.25E-19 6.09E-19 5.74E-19 6.35E-19 6.89E-19 8.39E-19
9.10E-19 1.30E-18 8.76E-19 1.02E-18 1.70E-18 7.38E-19 1.23E-18 1.65E-18
1.69E-18 7.27E-19 1.61E-18 5.42E-19 1.42E-18 1.83E-18 1.40E-18 1.61E-18
1.96E-18 2.83E-18 1.29E-18 2.45E-18 4.00E-18 2.66E-18 4.51E-18 5.32E-18
5.25E-18 6.19E-18 5.47E-18 2.13E-18 8.71E-18 4.21E-18 1.67E-18 1.07E-18
6.60E-18 7.72E-18 8.04E-18 7.67E-18 4.16E-18 6.83E-18 6.95E-18 7.12E-18
5.36E-18 6.51E-18 4.81E-18 2.91E-18 7.65E-18 1.03E-17 4.39E-18 9.43E-18
3.46E-18 8.26E-18 6.68E-18 3.99E-18 1.14E-17 5.59E-18 1.51E-17 4.45E-18
1.33E-17 1.42E-17 9.75E-18 6.94E-18 1.00E-17 1.22E-17 5.84E-18 1.41E-17
3.91E-17 2.56E-06 7.91E-06 2.08E-05
-0.3750 0.3750 0.1250 1 5.23381E-07 kpt; spin; max resid(k); each band:
1.15E-19 9.59E-20 1.04E-19 9.64E-20 1.53E-19 1.55E-19 1.40E-19 1.33E-19
1.31E-19 1.06E-19 7.76E-20 1.16E-19 1.04E-19 1.29E-19 1.05E-19 9.54E-20
8.49E-20 1.09E-19 1.05E-19 7.86E-20 6.97E-20 8.75E-20 7.64E-20 7.94E-20
1.49E-19 3.67E-19 3.03E-19 4.54E-19 5.04E-19 4.07E-19 5.16E-19 5.07E-19
4.75E-19 9.56E-19 1.12E-18 1.15E-18 1.85E-18 1.76E-18 8.41E-19 1.40E-18
1.54E-18 1.40E-18 1.52E-18 1.39E-18 1.89E-18 2.32E-18 2.27E-18 2.13E-18
1.65E-18 1.73E-18 3.19E-18 3.00E-18 2.42E-18 1.54E-18 2.40E-18 1.04E-18
3.80E-18 2.34E-18 5.38E-18 2.54E-18 4.08E-18 4.16E-18 4.17E-18 4.04E-18
3.61E-18 4.85E-18 4.82E-18 3.80E-18 8.38E-18 4.90E-18 4.26E-18 5.34E-18
5.31E-18 9.81E-18 7.25E-18 1.17E-17 5.83E-18 4.63E-18 7.50E-18 9.39E-18
1.46E-17 1.05E-17 6.84E-18 3.28E-18 1.63E-17 8.71E-18 1.35E-17 1.08E-17
8.40E-18 1.62E-17 1.53E-17 8.63E-18 7.85E-18 1.25E-17 1.60E-17 8.87E-18
5.35E-16 1.27E-12 5.23E-07 4.06E-07
-0.1250 0.3750 0.1250 1 9.23892E-06 kpt; spin; max resid(k); each band:
1.14E-19 9.48E-20 1.08E-19 1.07E-19 1.47E-19 1.56E-19 1.38E-19 1.38E-19
1.16E-19 1.15E-19 1.21E-19 1.10E-19 1.18E-19 1.09E-19 9.63E-20 8.72E-20
9.60E-20 1.12E-19 9.97E-20 6.83E-20 8.00E-20 8.39E-20 8.06E-20 7.94E-20
1.36E-19 3.46E-19 3.07E-19 3.50E-19 4.80E-19 5.21E-19 5.67E-19 5.58E-19
5.31E-19 7.20E-19 1.33E-18 1.23E-18 1.79E-18 1.93E-18 1.41E-18 1.72E-18
1.29E-18 1.19E-18 1.56E-18 1.74E-18 1.31E-18 2.74E-18 1.42E-18 2.00E-18
1.88E-18 1.88E-18 2.37E-18 2.40E-18 2.23E-18 1.55E-18 2.14E-18 4.70E-18
4.02E-18 4.47E-18 3.35E-18 2.36E-18 4.47E-18 6.04E-18 2.76E-18 5.02E-18
3.22E-18 6.14E-18 4.52E-18 3.63E-18 7.23E-18 6.61E-18 8.21E-18 6.09E-18
6.66E-18 6.06E-18 9.45E-18 7.08E-18 6.93E-18 3.88E-18 9.79E-18 1.23E-17
1.36E-17 1.17E-17 8.28E-18 4.32E-18 1.77E-17 6.12E-18 4.37E-18 1.02E-17
1.48E-17 1.88E-17 1.39E-17 1.18E-17 1.19E-17 8.10E-18 8.76E-18 7.53E-18
3.27E-16 1.69E-11 2.47E-06 9.24E-06
-0.3750 -0.3750 0.1250 1 1.47716E-06 kpt; spin; max resid(k); each band:
1.01E-19 1.01E-19 1.00E-19 1.29E-19 1.55E-19 1.53E-19 1.42E-19 1.11E-19
1.10E-19 1.20E-19 1.01E-19 1.01E-19 1.24E-19 1.10E-19 1.10E-19 9.43E-20
1.07E-19 1.07E-19 8.50E-20 7.23E-20 7.27E-20 9.69E-20 9.69E-20 8.62E-20
1.63E-19 1.63E-19 2.70E-19 3.10E-19 3.09E-19 3.26E-19 5.10E-19 5.14E-19
5.43E-19 9.17E-19 1.10E-18 1.09E-18 1.63E-18 1.48E-18 1.29E-18 1.30E-18
1.04E-18 1.16E-18 2.08E-18 2.08E-18 2.19E-18 2.47E-18 2.41E-18 2.16E-18
2.12E-18 6.29E-19 2.54E-18 2.54E-18 1.33E-18 1.78E-18 2.14E-18 2.11E-18
3.66E-18 4.96E-18 4.85E-18 4.47E-18 4.43E-18 2.45E-18 3.94E-18 3.95E-18
3.32E-18 2.40E-18 2.43E-18 5.50E-18 5.41E-18 4.85E-18 6.65E-18 6.80E-18
6.19E-18 7.71E-18 7.79E-18 5.64E-18 6.99E-18 6.90E-18 8.03E-18 7.87E-18
7.77E-18 1.65E-17 9.73E-18 9.94E-18 1.32E-17 7.97E-18 7.98E-18 1.85E-17
4.50E-18 9.10E-18 9.00E-18 1.75E-17 1.73E-17 9.40E-18 1.32E-17 1.31E-17
9.25E-14 1.98E-13 7.47E-14 1.48E-06
-0.3750 0.3750 0.3750 1 2.33031E-06 kpt; spin; max resid(k); each band:
1.07E-19 1.02E-19 1.81E-19 7.89E-20 9.12E-20 1.60E-19 9.47E-20 1.12E-19
1.05E-19 1.29E-19 1.09E-19 1.11E-19 1.14E-19 8.13E-20 9.68E-20 1.09E-19
8.40E-20 1.14E-19 7.94E-20 6.09E-20 7.04E-20 9.65E-20 1.06E-19 9.20E-20
1.06E-19 1.45E-19 1.73E-19 1.87E-19 2.39E-19 1.93E-19 6.38E-19 7.96E-19
7.48E-19 4.23E-19 1.07E-18 9.25E-19 7.52E-19 2.47E-18 1.23E-18 1.45E-18
6.44E-19 2.10E-18 6.68E-19 1.60E-18 1.19E-18 1.27E-18 1.27E-18 3.33E-18
9.77E-19 6.83E-19 2.30E-18 2.71E-18 2.05E-18 4.94E-19 2.13E-18 1.14E-18
3.63E-18 3.35E-18 4.75E-18 3.55E-18 3.54E-18 1.13E-17 9.57E-19 6.10E-18
3.00E-18 6.26E-18 5.73E-18 1.98E-18 1.75E-18 7.00E-18 2.58E-18 1.25E-17
6.36E-18 9.50E-19 7.07E-18 3.77E-18 4.14E-18 6.72E-18 3.68E-18 2.20E-17
1.56E-17 2.07E-17 4.51E-18 3.79E-18 2.63E-18 7.48E-18 2.01E-17 3.15E-18
4.35E-18 3.52E-17 8.64E-18 1.24E-17 1.05E-17 9.00E-18 1.74E-17 1.15E-17
8.61E-12 2.33E-06 1.36E-07 1.19E-08
reduced coordinates (array xred) for 40 atoms
0.500000000000 0.500000000000 0.500000000000
1.500000000000 1.000000000000 1.000000000000
1.000000000000 1.500000000000 1.000000000000
1.000000000000 1.000000000000 0.500000000000
0.250000000000 0.715998310000 0.465998310000
0.750000000000 1.284001690000 0.534001690000
0.750000000000 0.784001690000 0.034001690000
1.250000000000 1.215998310000 0.965998310000
0.465998310000 0.250000000000 0.715998310000
0.534001690000 0.750000000000 1.284001690000
1.034001690000 0.750000000000 0.784001690000
0.965998310000 1.250000000000 1.215998310000
0.715998310000 0.465998310000 0.250000000000
1.284001690000 0.534001690000 0.750000000000
0.784001690000 0.034001690000 0.750000000000
1.215998310000 0.965998310000 0.250000000000
0.536518310000 0.772074570000 0.544331860000
1.463481690000 1.227925430000 1.455668140000
0.727742710000 0.992186450000 0.955668140000
1.272257290000 1.007813550000 1.044331860000
0.963481690000 0.507813550000 1.235556260000
1.036518310000 1.492186450000 0.764443740000
0.544331860000 0.536518310000 0.772074570000
1.455668140000 1.463481690000 1.227925430000
0.772257290000 0.727925430000 0.264443740000
1.227742710000 1.272074570000 1.735556260000
0.264443740000 0.772257290000 0.727925430000
1.735556260000 1.227742710000 1.272074570000
0.955668140000 0.727742710000 0.992186450000
1.044331860000 1.272257290000 1.007813550000
1.235556260000 0.963481690000 0.507813550000
0.764443740000 1.036518310000 1.492186450000
0.772074570000 0.544331860000 0.536518310000
1.227925430000 1.455668140000 1.463481690000
0.507813550000 1.235556260000 0.963481690000
1.492186450000 0.764443740000 1.036518310000
0.727925430000 0.264443740000 0.772257290000
1.272074570000 1.735556260000 1.227742710000
0.992186450000 0.955668140000 0.727742710000
1.007813550000 1.044331860000 1.272257290000
rms dE/dt= 2.6399E-02; max dE/dt= 3.5837E-02; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
5 0.028932094540 -0.028932094540 -0.028932094540
6 -0.028932094540 0.028932094540 0.028932094540
7 -0.028932094540 0.028932094540 0.028932094540
8 0.028932094540 -0.028932094540 -0.028932094540
9 -0.028932094540 0.028932094540 -0.028932094540
10 0.028932094540 -0.028932094540 0.028932094540
11 0.028932094540 -0.028932094540 0.028932094540
12 -0.028932094540 0.028932094540 -0.028932094540
13 -0.028932094540 -0.028932094540 0.028932094540
14 0.028932094540 0.028932094540 -0.028932094540
15 0.028932094540 0.028932094540 -0.028932094540
16 -0.028932094540 -0.028932094540 0.028932094540
17 -0.035836883982 0.015794686647 -0.014850502597
18 0.035836883982 -0.015794686647 0.014850502597
19 0.015794686647 -0.035836883982 0.034892699933
20 -0.015794686647 0.035836883982 -0.034892699933
21 0.034892699933 -0.014850502597 0.015794686647
22 -0.034892699933 0.014850502597 -0.015794686647
23 -0.014850502597 -0.035836883982 0.015794686647
24 0.014850502597 0.035836883982 -0.015794686647
25 -0.014850502597 0.034892699933 -0.035836883982
26 0.014850502597 -0.034892699933 0.035836883982
27 -0.035836883982 -0.014850502597 0.034892699933
28 0.035836883982 0.014850502597 -0.034892699933
29 0.034892699933 0.015794686647 -0.035836883982
30 -0.034892699933 -0.015794686647 0.035836883982
31 0.015794686647 0.034892699933 -0.014850502597
32 -0.015794686647 -0.034892699933 0.014850502597
33 0.015794686647 -0.014850502597 -0.035836883982
34 -0.015794686647 0.014850502597 0.035836883982
35 -0.014850502597 0.015794686647 0.034892699933
36 0.014850502597 -0.015794686647 -0.034892699933
37 0.034892699933 -0.035836883982 -0.014850502597
38 -0.034892699933 0.035836883982 0.014850502597
39 -0.035836883982 0.034892699933 0.015794686647
40 0.035836883982 -0.034892699933 -0.015794686647
cartesian coordinates (angstrom) at end:
1 2.51425097381035 2.51425097381035 2.51425097381035
2 2.51425097381035 7.54275292143106 7.54275292143106
3 7.54275292143106 2.51425097381035 7.54275292143106
4 2.51425097381035 2.51425097381035 7.54275292143106
5 4.68654681884592 0.00000000000000 2.51425097381035
6 5.37045707639550 0.00000000000000 7.54275292143106
7 0.34195512877479 0.00000000000000 7.54275292143106
8 4.68654681884592 5.02850194762071 7.54275292143106
9 2.51425097381035 4.68654681884592 0.00000000000000
10 7.54275292143106 5.37045707639550 0.00000000000000
11 2.51425097381035 5.37045707639550 5.02850194762071
12 7.54275292143106 4.68654681884592 5.02850194762071
13 0.00000000000000 2.51425097381035 4.68654681884592
14 0.00000000000000 7.54275292143106 5.37045707639550
15 0.00000000000000 7.54275292143106 0.34195512877479
16 0.00000000000000 2.51425097381035 9.71504876646662
17 3.92166893034625 1.55267870597775 3.84308802756059
18 6.13533496489516 8.50432518926367 6.21391586768083
19 6.13533496489516 3.47582324164296 3.84308802756059
20 3.92166893034626 6.58118065359846 6.21391586768083
21 3.92166893034625 8.50432518926366 1.18541392006012
22 6.13533496489516 1.55267870597776 8.87158997518129
23 3.84308802756059 3.92166893034625 1.55267870597775
24 6.21391586768083 6.13533496489516 8.50432518926367
25 1.10683301727446 1.55267870597775 6.21391586768083
26 8.95017087796696 8.50432518926367 3.84308802756059
27 6.21391586768083 1.10683301727446 1.55267870597775
28 3.84308802756059 8.95017087796696 8.50432518926367
29 3.84308802756059 6.13533496489516 3.47582324164296
30 6.21391586768083 3.92166893034626 6.58118065359846
31 1.18541392006012 3.92166893034625 8.50432518926366
32 8.87158997518129 6.13533496489516 1.55267870597776
33 1.55267870597775 3.84308802756059 3.92166893034625
34 8.50432518926367 6.21391586768083 6.13533496489516
35 8.50432518926366 1.18541392006012 3.92166893034625
36 1.55267870597776 8.87158997518129 6.13533496489516
37 1.55267870597775 6.21391586768083 1.10683301727445
38 8.50432518926367 3.84308802756059 8.95017087796696
39 3.47582324164296 3.84308802756059 6.13533496489516
40 6.58118065359846 6.21391586768083 3.92166893034626
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 0.00000000000000 0.00000000000000
5 0.00304468512707 0.00000000000000 0.00000000000000
6 -0.00304468512707 0.00000000000000 0.00000000000000
7 -0.00304468512707 0.00000000000000 0.00000000000000
8 0.00304468512707 0.00000000000000 0.00000000000000
9 0.00000000000000 0.00304468512707 0.00000000000000
10 0.00000000000000 -0.00304468512707 0.00000000000000
11 0.00000000000000 -0.00304468512707 0.00000000000000
12 0.00000000000000 0.00304468512707 0.00000000000000
13 0.00000000000000 0.00000000000000 0.00304468512707
14 0.00000000000000 0.00000000000000 -0.00304468512707
15 0.00000000000000 0.00000000000000 -0.00304468512707
16 0.00000000000000 0.00000000000000 0.00304468512707
17 -0.00004968086788 0.00266705771743 0.00105457591493
18 0.00004968086788 -0.00266705771743 -0.00105457591493
19 0.00004968086788 -0.00266705771743 0.00105457591493
20 -0.00004968086788 0.00266705771743 -0.00105457591493
21 -0.00004968086788 -0.00266705771743 -0.00105457591493
22 0.00004968086788 0.00266705771743 0.00105457591493
23 0.00105457591493 -0.00004968086788 0.00266705771743
24 -0.00105457591493 0.00004968086788 -0.00266705771743
25 0.00004968086788 0.00266705771743 -0.00105457591493
26 -0.00004968086788 -0.00266705771743 0.00105457591493
27 -0.00105457591493 0.00004968086788 0.00266705771743
28 0.00105457591493 -0.00004968086788 -0.00266705771743
29 0.00105457591493 0.00004968086788 -0.00266705771743
30 -0.00105457591493 -0.00004968086788 0.00266705771743
31 -0.00105457591493 -0.00004968086788 -0.00266705771743
32 0.00105457591493 0.00004968086788 0.00266705771743
33 0.00266705771743 0.00105457591493 -0.00004968086788
34 -0.00266705771743 -0.00105457591493 0.00004968086788
35 -0.00266705771743 -0.00105457591493 -0.00004968086788
36 0.00266705771743 0.00105457591493 0.00004968086788
37 0.00266705771743 -0.00105457591493 0.00004968086788
38 -0.00266705771743 0.00105457591493 -0.00004968086788
39 -0.00266705771743 0.00105457591493 0.00004968086788
40 0.00266705771743 -0.00105457591493 -0.00004968086788
frms,max,avg= 1.6039233E-03 3.0446851E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 0.00000000000000 0.00000000000000
5 0.15656399403287 0.00000000000000 0.00000000000000
6 -0.15656399403287 0.00000000000000 0.00000000000000
7 -0.15656399403287 0.00000000000000 0.00000000000000
8 0.15656399403287 0.00000000000000 0.00000000000000
9 0.00000000000000 0.15656399403287 0.00000000000000
10 0.00000000000000 -0.15656399403287 0.00000000000000
11 0.00000000000000 -0.15656399403287 0.00000000000000
12 0.00000000000000 0.15656399403287 0.00000000000000
13 0.00000000000000 0.00000000000000 0.15656399403287
14 0.00000000000000 0.00000000000000 -0.15656399403287
15 0.00000000000000 0.00000000000000 -0.15656399403287
16 0.00000000000000 0.00000000000000 0.15656399403287
17 -0.00255469277677 0.13714561313605 0.05422847038757
18 0.00255469277677 -0.13714561313605 -0.05422847038757
19 0.00255469277677 -0.13714561313605 0.05422847038757
20 -0.00255469277677 0.13714561313605 -0.05422847038757
21 -0.00255469277677 -0.13714561313605 -0.05422847038757
22 0.00255469277677 0.13714561313605 0.05422847038757
23 0.05422847038757 -0.00255469277677 0.13714561313605
24 -0.05422847038757 0.00255469277677 -0.13714561313605
25 0.00255469277677 0.13714561313605 -0.05422847038757
26 -0.00255469277677 -0.13714561313605 0.05422847038757
27 -0.05422847038757 0.00255469277677 0.13714561313605
28 0.05422847038757 -0.00255469277677 -0.13714561313605
29 0.05422847038757 0.00255469277677 -0.13714561313605
30 -0.05422847038757 -0.00255469277677 0.13714561313605
31 -0.05422847038757 -0.00255469277677 -0.13714561313605
32 0.05422847038757 0.00255469277677 0.13714561313605
33 0.13714561313605 0.05422847038757 -0.00255469277677
34 -0.13714561313605 -0.05422847038757 0.00255469277677
35 -0.13714561313605 -0.05422847038757 -0.00255469277677
36 0.13714561313605 0.05422847038757 0.00255469277677
37 0.13714561313605 -0.05422847038757 0.00255469277677
38 -0.13714561313605 0.05422847038757 -0.00255469277677
39 -0.13714561313605 0.05422847038757 0.00255469277677
40 0.13714561313605 -0.05422847038757 -0.00255469277677
frms,max,avg= 8.2477045E-02 1.5656399E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177210800 0.529177210800 0.529177210800 angstroms
Fermi (or HOMO) energy (hartree) = 0.07466 Average Vxc (hartree)= -0.35580
Eigenvalues (hartree) for nkpt= 7 k points:
kpt# 1, nband=100, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.57474 -0.55300 -0.55290 -0.55290 -0.53869 -0.53869 -0.53503 -0.53503
-0.53097 -0.52689 -0.52689 -0.52614 -0.52332 -0.51845 -0.51845 -0.50697
-0.50306 -0.50275 -0.50275 -0.49503 -0.49503 -0.49023 -0.49023 -0.48870
-0.12845 -0.12845 -0.12730 -0.11690 -0.11690 -0.11483 -0.10722 -0.10722
-0.10189 -0.10189 -0.09945 -0.09563 -0.07394 -0.07394 -0.07069 -0.06621
-0.06621 -0.06449 -0.05568 -0.04824 -0.04715 -0.04715 -0.04213 -0.04032
-0.04032 -0.03627 -0.03627 -0.02807 -0.02220 -0.02220 -0.01481 -0.01449
-0.01315 -0.01315 -0.00342 0.00116 0.00116 0.00589 0.00609 0.00609
0.01800 0.01929 0.02016 0.02016 0.02493 0.02659 0.02659 0.03071
0.03071 0.03543 0.03543 0.03555 0.04020 0.04316 0.04316 0.05009
0.05009 0.05285 0.05357 0.05489 0.05489 0.06030 0.06030 0.06250
0.06499 0.06499 0.07028 0.07184 0.07184 0.07372 0.07372 0.07398
0.16661 0.25683 0.25790 0.25790
kpt# 2, nband=100, wtk= 0.18750, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-0.56589 -0.56589 -0.55541 -0.55541 -0.53877 -0.53877 -0.53197 -0.53197
-0.52988 -0.52988 -0.52399 -0.52399 -0.51778 -0.51778 -0.51347 -0.51347
-0.50326 -0.50326 -0.49721 -0.49721 -0.49432 -0.49432 -0.49098 -0.49098
-0.12495 -0.12495 -0.11761 -0.11761 -0.11524 -0.11524 -0.11326 -0.11326
-0.11159 -0.11159 -0.09955 -0.09955 -0.07456 -0.07456 -0.06670 -0.06670
-0.06119 -0.06119 -0.04854 -0.04854 -0.04339 -0.04339 -0.04076 -0.04076
-0.03560 -0.03560 -0.02601 -0.02601 -0.02092 -0.02092 -0.01630 -0.01630
-0.00939 -0.00939 -0.00537 -0.00537 -0.00228 -0.00228 0.00450 0.00450
0.01072 0.01072 0.02203 0.02203 0.02710 0.02710 0.02993 0.02993
0.03183 0.03183 0.03568 0.03568 0.03949 0.03949 0.04509 0.04509
0.05150 0.05150 0.05289 0.05289 0.05865 0.05865 0.06146 0.06146
0.06846 0.06846 0.06983 0.06983 0.07260 0.07260 0.07466 0.07466
0.21185 0.21185 0.24971 0.24971
kpt# 3, nband=100, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-0.57774 -0.54717 -0.54665 -0.54588 -0.54574 -0.53913 -0.53567 -0.53498
-0.53368 -0.52810 -0.52639 -0.52547 -0.52441 -0.52430 -0.52366 -0.51058
-0.50181 -0.49841 -0.49833 -0.49819 -0.49455 -0.48850 -0.48836 -0.48806
-0.13406 -0.13206 -0.12857 -0.11484 -0.11156 -0.10952 -0.10909 -0.10413
-0.10024 -0.09450 -0.09289 -0.08252 -0.08226 -0.07979 -0.07262 -0.07148
-0.07115 -0.07037 -0.05348 -0.05305 -0.05052 -0.04853 -0.04515 -0.04164
-0.04023 -0.03743 -0.03350 -0.03315 -0.03020 -0.01860 -0.01611 -0.01514
-0.01164 -0.00615 0.00000 0.00364 0.00560 0.00809 0.01152 0.01280
0.01500 0.01613 0.01893 0.01896 0.02123 0.02292 0.02577 0.02973
0.03191 0.03260 0.03510 0.03984 0.04077 0.04154 0.04521 0.05092
0.05171 0.05422 0.05759 0.06127 0.06169 0.06327 0.06327 0.06350
0.06488 0.06540 0.06617 0.06796 0.06883 0.07171 0.07387 0.07418
0.14233 0.27533 0.27573 0.27788
kpt# 4, nband=100, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-0.57172 -0.56053 -0.55177 -0.55083 -0.54481 -0.54235 -0.53451 -0.53313
-0.52775 -0.52761 -0.52323 -0.52107 -0.52035 -0.51901 -0.51417 -0.50717
-0.50604 -0.50489 -0.50225 -0.49728 -0.49270 -0.49177 -0.49155 -0.48942
-0.13220 -0.12569 -0.12507 -0.12020 -0.11792 -0.11619 -0.11406 -0.10743
-0.10500 -0.09633 -0.09042 -0.08982 -0.07606 -0.07480 -0.07112 -0.06940
-0.06765 -0.05870 -0.05584 -0.05336 -0.04608 -0.04539 -0.04375 -0.04319
-0.04132 -0.03626 -0.03431 -0.02242 -0.02224 -0.01911 -0.01592 -0.01358
-0.00783 -0.00575 -0.00506 -0.00329 -0.00240 0.00269 0.00651 0.00763
0.01198 0.01217 0.01511 0.01988 0.02346 0.02430 0.02695 0.02808
0.03213 0.03495 0.03922 0.04254 0.04276 0.04493 0.04572 0.05009
0.05128 0.05289 0.05533 0.05620 0.05745 0.06111 0.06190 0.06348
0.06557 0.06603 0.06687 0.06703 0.07121 0.07201 0.07308 0.07397
0.18315 0.23188 0.26142 0.26288
kpt# 5, nband=100, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-0.57174 -0.56045 -0.55175 -0.55090 -0.54489 -0.54218 -0.53495 -0.53277
-0.52902 -0.52625 -0.52337 -0.52144 -0.51929 -0.51926 -0.51483 -0.50757
-0.50557 -0.50462 -0.50180 -0.49816 -0.49233 -0.49223 -0.49071 -0.48984
-0.13165 -0.12713 -0.12486 -0.12126 -0.11627 -0.11559 -0.11342 -0.10730
-0.10444 -0.10114 -0.08915 -0.08759 -0.07710 -0.07381 -0.07131 -0.07007
-0.06792 -0.05815 -0.05334 -0.05181 -0.05022 -0.04647 -0.04455 -0.04328
-0.04108 -0.03855 -0.02703 -0.02673 -0.02182 -0.01786 -0.01483 -0.01380
-0.01006 -0.00464 -0.00389 -0.00215 -0.00086 -0.00060 0.00351 0.00652
0.01382 0.01384 0.01779 0.01938 0.01988 0.02395 0.02593 0.03001
0.03383 0.03665 0.03918 0.04143 0.04205 0.04541 0.04588 0.04723
0.05146 0.05466 0.05531 0.05650 0.05865 0.05978 0.06163 0.06317
0.06403 0.06633 0.06801 0.06810 0.07006 0.07212 0.07298 0.07414
0.18315 0.23185 0.26143 0.26302
kpt# 6, nband=100, wtk= 0.12500, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-0.56341 -0.56341 -0.56326 -0.54881 -0.54561 -0.54561 -0.53538 -0.52755
-0.52755 -0.52465 -0.52122 -0.52122 -0.51628 -0.51438 -0.51438 -0.51273
-0.50703 -0.50703 -0.49719 -0.49627 -0.49627 -0.49312 -0.49312 -0.49050
-0.12868 -0.12868 -0.12758 -0.12192 -0.12192 -0.12147 -0.10269 -0.10269
-0.10262 -0.09766 -0.09315 -0.09315 -0.08391 -0.07216 -0.06634 -0.06634
-0.06558 -0.06085 -0.05535 -0.05535 -0.04609 -0.04585 -0.04585 -0.03766
-0.03766 -0.03534 -0.02705 -0.02705 -0.02416 -0.02083 -0.01861 -0.01861
-0.00940 -0.00348 -0.00348 0.00164 0.00164 0.00289 0.00471 0.00471
0.00720 0.01120 0.01120 0.02244 0.02244 0.02508 0.02715 0.02715
0.03032 0.03454 0.03454 0.04152 0.04546 0.04546 0.04951 0.05408
0.05408 0.05459 0.05553 0.05553 0.05969 0.06019 0.06019 0.06391
0.06626 0.06680 0.06680 0.06835 0.06835 0.07127 0.07215 0.07215
0.22019 0.22019 0.22096 0.27450
kpt# 7, nband=100, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-0.56625 -0.55679 -0.55676 -0.55556 -0.55549 -0.54842 -0.52668 -0.52635
-0.52620 -0.52574 -0.51959 -0.51661 -0.51614 -0.51417 -0.51400 -0.51285
-0.50945 -0.50842 -0.49958 -0.49741 -0.49467 -0.49325 -0.49232 -0.49209
-0.13367 -0.13066 -0.12994 -0.12517 -0.12190 -0.12181 -0.10099 -0.09863
-0.09768 -0.09716 -0.09083 -0.07120 -0.07084 -0.06749 -0.06744 -0.06628
-0.06594 -0.06582 -0.06491 -0.06267 -0.06048 -0.05621 -0.04927 -0.03736
-0.03507 -0.03417 -0.03321 -0.03035 -0.02824 -0.02185 -0.01927 -0.01305
-0.00813 -0.00558 -0.00222 0.00014 0.00242 0.00481 0.00839 0.01017
0.01206 0.01463 0.01667 0.01796 0.02178 0.02319 0.02597 0.02879
0.03055 0.03322 0.03569 0.03998 0.04406 0.05043 0.05211 0.05300
0.05670 0.05684 0.05777 0.05788 0.05992 0.06065 0.06237 0.06345
0.06493 0.06602 0.06812 0.06833 0.06914 0.06939 0.06989 0.06990
0.20688 0.24302 0.24349 0.24487
,Min el dens= 2.4148E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
, next min= 1.3753E-05 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 1.0087E+00 el/bohr^3 at reduced coord. 0.0208 0.2396 0.9792
, next max= 1.0087E+00 el/bohr^3 at reduced coord. 0.7604 0.0208 0.9792
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.93710743226483E+02
Hartree energy = 1.28149557843528E+02
XC energy = -9.44471693960895E+01
Ewald energy = -3.04586962554439E+02
PspCore energy = 1.55352020027294E+01
Loc. psp. energy= -4.84522685039919E+02
NL psp energy= 3.17218905570784E+01
>>>>>>>>> Etotal= -4.14439423360628E+02
Other information on the energy :
Total energy(eV)= -1.12774705010243E+04 ; Band energy (Ha)= -2.6547659025E+01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.43586534E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.43586534E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.43586534E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.1666E+01 GPa]
- sigma(1 1)= 7.16656231E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.16656231E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.16656231E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.14820000E+02 1.59994000E+01
diemac 9.00000000E+00
ecut 4.00000000E+01 Hartree
etotal -4.1443942336E+02
fcart 1.4094628242E-19 1.3010426070E-19 1.1926223897E-19
1.4094628242E-19 1.3010426070E-19 1.1926223897E-19
1.4094628242E-19 1.3010426070E-19 1.1926223897E-19
1.4094628242E-19 1.3010426070E-19 1.1926223897E-19
3.0446851271E-03 1.3010426070E-19 1.1926223897E-19
-3.0446851271E-03 -8.6736173799E-20 1.1926223897E-19
-3.0446851271E-03 3.4694469520E-19 3.3610267347E-19
3.0446851271E-03 1.3010426070E-19 1.1926223897E-19
1.4094628242E-19 3.0446851271E-03 1.1926223897E-19
1.4094628242E-19 -3.0446851271E-03 1.1926223897E-19
1.4094628242E-19 -3.0446851271E-03 1.1926223897E-19
1.4094628242E-19 3.0446851271E-03 1.1926223897E-19
-7.5894152074E-20 1.3010426070E-19 3.0446851271E-03
3.5778671692E-19 1.3010426070E-19 -3.0446851271E-03
1.4094628242E-19 1.3010426070E-19 -3.0446851271E-03
1.4094628242E-19 -8.6736173799E-20 3.0446851271E-03
-4.9680867876E-05 2.6670577174E-03 1.0545759149E-03
4.9680867876E-05 -2.6670577174E-03 -1.0545759149E-03
4.9680867876E-05 -2.6670577174E-03 1.0545759149E-03
-4.9680867876E-05 2.6670577174E-03 -1.0545759149E-03
-4.9680867876E-05 -2.6670577174E-03 -1.0545759149E-03
4.9680867876E-05 2.6670577174E-03 1.0545759149E-03
1.0545759149E-03 -4.9680867876E-05 2.6670577174E-03
-1.0545759149E-03 4.9680867876E-05 -2.6670577174E-03
4.9680867876E-05 2.6670577174E-03 -1.0545759149E-03
-4.9680867876E-05 -2.6670577174E-03 1.0545759149E-03
-1.0545759149E-03 4.9680867876E-05 2.6670577174E-03
1.0545759149E-03 -4.9680867876E-05 -2.6670577174E-03
1.0545759149E-03 4.9680867876E-05 -2.6670577174E-03
-1.0545759149E-03 -4.9680867876E-05 2.6670577174E-03
-1.0545759149E-03 -4.9680867876E-05 -2.6670577174E-03
1.0545759149E-03 4.9680867876E-05 2.6670577174E-03
2.6670577174E-03 1.0545759149E-03 -4.9680867876E-05
-2.6670577174E-03 -1.0545759149E-03 4.9680867876E-05
-2.6670577174E-03 -1.0545759149E-03 -4.9680867876E-05
2.6670577174E-03 1.0545759149E-03 4.9680867876E-05
2.6670577174E-03 -1.0545759149E-03 4.9680867876E-05
-2.6670577174E-03 1.0545759149E-03 -4.9680867876E-05
-2.6670577174E-03 1.0545759149E-03 4.9680867876E-05
2.6670577174E-03 -1.0545759149E-03 -4.9680867876E-05
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kptrlen 6.58351923E+01
kptopt 1
kptrlatt 4 0 0 0 4 0 0 0 4
P mkmem 7
natom 40
nband 100
ngfft 96 96 96
nkpt 7
nstep 20
nsym 24
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
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
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
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
rprim -9.5024915000E+00 9.5024915000E+00 9.5024915000E+00
9.5024915000E+00 -9.5024915000E+00 9.5024915000E+00
9.5024915000E+00 9.5024915000E+00 -9.5024915000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 206
strten 2.4358653374E-03 2.4358653374E-03 2.4358653374E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
0 1 0 1 0 0 -1 -1 -1 0 0 1 -1 -1 -1 1 0 0
-1 -1 -1 0 0 1 0 1 0 0 0 1 0 1 0 -1 -1 -1
1 0 0 -1 -1 -1 0 1 0 -1 -1 -1 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 -1 -1 -1
0 1 0 -1 -1 -1 0 0 1 -1 -1 -1 0 1 0 1 0 0
-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
0 -1 0 -1 0 0 1 1 1 0 0 -1 1 1 1 -1 0 0
1 1 1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 1 1 1
-1 0 0 1 1 1 0 -1 0 1 1 1 -1 0 0 0 0 -1
0 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 -1 1 1 1
0 -1 0 1 1 1 0 0 -1 1 1 1 0 -1 0 -1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
tolvrs 1.00000000E-18
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
wtk 0.12500 0.18750 0.09375 0.18750 0.18750 0.12500
0.09375
xangst 2.5142509738E+00 2.5142509738E+00 2.5142509738E+00
2.5142509738E+00 7.5427529214E+00 7.5427529214E+00
7.5427529214E+00 2.5142509738E+00 7.5427529214E+00
2.5142509738E+00 2.5142509738E+00 7.5427529214E+00
4.6865468188E+00 -9.4000755766E-16 2.5142509738E+00
5.3704570764E+00 0.0000000000E+00 7.5427529214E+00
3.4195512877E-01 -3.8187807030E-16 7.5427529214E+00
4.6865468188E+00 5.0285019476E+00 7.5427529214E+00
2.5142509738E+00 4.6865468188E+00 -9.4000755766E-16
7.5427529214E+00 5.3704570764E+00 9.4000755766E-16
2.5142509738E+00 5.3704570764E+00 5.0285019476E+00
7.5427529214E+00 4.6865468188E+00 5.0285019476E+00
-4.7000377883E-16 2.5142509738E+00 4.6865468188E+00
9.4000755766E-16 7.5427529214E+00 5.3704570764E+00
-4.7000377883E-16 7.5427529214E+00 3.4195512877E-01
2.3500188941E-16 2.5142509738E+00 9.7150487665E+00
3.9216689303E+00 1.5526787060E+00 3.8430880276E+00
6.1353349649E+00 8.5043251893E+00 6.2139158677E+00
6.1353349649E+00 3.4758232416E+00 3.8430880276E+00
3.9216689303E+00 6.5811806536E+00 6.2139158677E+00
3.9216689303E+00 8.5043251893E+00 1.1854139201E+00
6.1353349649E+00 1.5526787060E+00 8.8715899752E+00
3.8430880276E+00 3.9216689303E+00 1.5526787060E+00
6.2139158677E+00 6.1353349649E+00 8.5043251893E+00
1.1068330173E+00 1.5526787060E+00 6.2139158677E+00
8.9501708780E+00 8.5043251893E+00 3.8430880276E+00
6.2139158677E+00 1.1068330173E+00 1.5526787060E+00
3.8430880276E+00 8.9501708780E+00 8.5043251893E+00
3.8430880276E+00 6.1353349649E+00 3.4758232416E+00
6.2139158677E+00 3.9216689303E+00 6.5811806536E+00
1.1854139201E+00 3.9216689303E+00 8.5043251893E+00
8.8715899752E+00 6.1353349649E+00 1.5526787060E+00
1.5526787060E+00 3.8430880276E+00 3.9216689303E+00
8.5043251893E+00 6.2139158677E+00 6.1353349649E+00
8.5043251893E+00 1.1854139201E+00 3.9216689303E+00
1.5526787060E+00 8.8715899752E+00 6.1353349649E+00
1.5526787060E+00 6.2139158677E+00 1.1068330173E+00
8.5043251893E+00 3.8430880276E+00 8.9501708780E+00
3.4758232416E+00 3.8430880276E+00 6.1353349649E+00
6.5811806536E+00 6.2139158677E+00 3.9216689303E+00
xcart 4.7512457500E+00 4.7512457500E+00 4.7512457500E+00
4.7512457500E+00 1.4253737250E+01 1.4253737250E+01
1.4253737250E+01 4.7512457500E+00 1.4253737250E+01
4.7512457500E+00 4.7512457500E+00 1.4253737250E+01
8.8562899596E+00 -1.7763568394E-15 4.7512457500E+00
1.0148693040E+01 0.0000000000E+00 1.4253737250E+01
6.4620154042E-01 -7.2164496601E-16 1.4253737250E+01
8.8562899596E+00 9.5024915000E+00 1.4253737250E+01
4.7512457500E+00 8.8562899596E+00 -1.7763568394E-15
1.4253737250E+01 1.0148693040E+01 1.7763568394E-15
4.7512457500E+00 1.0148693040E+01 9.5024915000E+00
1.4253737250E+01 8.8562899596E+00 9.5024915000E+00
-8.8817841970E-16 4.7512457500E+00 8.8562899596E+00
1.7763568394E-15 1.4253737250E+01 1.0148693040E+01
-8.8817841970E-16 1.4253737250E+01 6.4620154042E-01
4.4408920985E-16 4.7512457500E+00 1.8358781460E+01
7.4108802313E+00 2.9341375144E+00 7.2623838463E+00
1.1594102769E+01 1.6070845486E+01 1.1742599154E+01
1.1594102769E+01 6.5683539856E+00 7.2623838463E+00
7.4108802313E+00 1.2436629014E+01 1.1742599154E+01
7.4108802313E+00 1.6070845486E+01 2.2401076537E+00
1.1594102769E+01 2.9341375144E+00 1.6764875346E+01
7.2623838463E+00 7.4108802313E+00 2.9341375144E+00
1.1742599154E+01 1.1594102769E+01 1.6070845486E+01
2.0916112687E+00 2.9341375144E+00 1.1742599154E+01
1.6913371731E+01 1.6070845486E+01 7.2623838463E+00
1.1742599154E+01 2.0916112687E+00 2.9341375144E+00
7.2623838463E+00 1.6913371731E+01 1.6070845486E+01
7.2623838463E+00 1.1594102769E+01 6.5683539856E+00
1.1742599154E+01 7.4108802313E+00 1.2436629014E+01
2.2401076537E+00 7.4108802313E+00 1.6070845486E+01
1.6764875346E+01 1.1594102769E+01 2.9341375144E+00
2.9341375144E+00 7.2623838463E+00 7.4108802313E+00
1.6070845486E+01 1.1742599154E+01 1.1594102769E+01
1.6070845486E+01 2.2401076537E+00 7.4108802313E+00
2.9341375144E+00 1.6764875346E+01 1.1594102769E+01
2.9341375144E+00 1.1742599154E+01 2.0916112687E+00
1.6070845486E+01 7.2623838463E+00 1.6913371731E+01
6.5683539856E+00 7.2623838463E+00 1.1594102769E+01
1.2436629014E+01 1.1742599154E+01 7.4108802313E+00
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
1.5000000000E+00 1.0000000000E+00 1.0000000000E+00
1.0000000000E+00 1.5000000000E+00 1.0000000000E+00
1.0000000000E+00 1.0000000000E+00 5.0000000000E-01
2.5000000000E-01 7.1599831000E-01 4.6599831000E-01
7.5000000000E-01 1.2840016900E+00 5.3400169000E-01
7.5000000000E-01 7.8400169000E-01 3.4001690000E-02
1.2500000000E+00 1.2159983100E+00 9.6599831000E-01
4.6599831000E-01 2.5000000000E-01 7.1599831000E-01
5.3400169000E-01 7.5000000000E-01 1.2840016900E+00
1.0340016900E+00 7.5000000000E-01 7.8400169000E-01
9.6599831000E-01 1.2500000000E+00 1.2159983100E+00
7.1599831000E-01 4.6599831000E-01 2.5000000000E-01
1.2840016900E+00 5.3400169000E-01 7.5000000000E-01
7.8400169000E-01 3.4001690000E-02 7.5000000000E-01
1.2159983100E+00 9.6599831000E-01 2.5000000000E-01
5.3651831000E-01 7.7207457000E-01 5.4433186000E-01
1.4634816900E+00 1.2279254300E+00 1.4556681400E+00
7.2774271000E-01 9.9218645000E-01 9.5566814000E-01
1.2722572900E+00 1.0078135500E+00 1.0443318600E+00
9.6348169000E-01 5.0781355000E-01 1.2355562600E+00
1.0365183100E+00 1.4921864500E+00 7.6444374000E-01
5.4433186000E-01 5.3651831000E-01 7.7207457000E-01
1.4556681400E+00 1.4634816900E+00 1.2279254300E+00
7.7225729000E-01 7.2792543000E-01 2.6444374000E-01
1.2277427100E+00 1.2720745700E+00 1.7355562600E+00
2.6444374000E-01 7.7225729000E-01 7.2792543000E-01
1.7355562600E+00 1.2277427100E+00 1.2720745700E+00
9.5566814000E-01 7.2774271000E-01 9.9218645000E-01
1.0443318600E+00 1.2722572900E+00 1.0078135500E+00
1.2355562600E+00 9.6348169000E-01 5.0781355000E-01
7.6444374000E-01 1.0365183100E+00 1.4921864500E+00
7.7207457000E-01 5.4433186000E-01 5.3651831000E-01
1.2279254300E+00 1.4556681400E+00 1.4634816900E+00
5.0781355000E-01 1.2355562600E+00 9.6348169000E-01
1.4921864500E+00 7.6444374000E-01 1.0365183100E+00
7.2792543000E-01 2.6444374000E-01 7.7225729000E-01
1.2720745700E+00 1.7355562600E+00 1.2277427100E+00
9.9218645000E-01 9.5566814000E-01 7.2774271000E-01
1.0078135500E+00 1.0443318600E+00 1.2722572900E+00
znucl 49.00000 8.00000
================================================================================
- Total cpu time (s,m,h): 106024.6 1767.08 29.451
- Total wall clock time (s,m,h): 106254.6 1770.91 29.515
- 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)
- nonlop(apply) 61534.598 58.0 61677.036 58.0 77000
- nonlop(forces) 20740.596 19.6 20775.261 19.6 13440
- fourwf(pot) 10667.162 10.1 10690.753 10.1 77000
- projbd 8463.169 8.0 8481.567 8.0 123200
- vtowfk(ssdiag) 1310.110 1.2 1312.319 1.2 -1
- fourwf(den) 1013.663 1.0 1017.552 1.0 13440
- nonlop(forstr) 973.873 0.9 973.903 0.9 672
- 59 others 224.722 0.2 227.063 0.2
- subtotal 104927.893 99.0 105155.454 99.0
================================================================================
Calculation completed.
Delivered 1 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 106024.6 wall= 106254.6