The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

It looks like correct if you take care of the rprim matrix in your output :
19 = 9.5 * 2

So I guess this is OK (with respect to this problem at least).

regards

PMA

On Wed, May 28, 2008 at 10:46 AM, Hossein Rahnama <horahnama@yahoo.com> wrote:
> 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
>



-- 
Pierre-Matthieu Anglade