[Pw_forum] vc-relax

[roma]

On Mon, 2006-09-11 at 04:01 -0400, Eric Abel wrote:
> Hi roma,
> 
> Do you mind posting your input file...if you'd rather keep the material 
> composition under wraps, I understand...just omit the ATOMIC SPECIES card.

No problem, I haven't discovered any miraculous material whatsoever,
it's simply silicon dioxide ;-)
Guido



-- 
Guido Roma <roma${at}cea.fr> -- CEA-Saclay - DEN/DMN/SRMP Bat.520/130
Phone: [+33]-1-69085738 -- Fax: ...6867 -- Mobile: [+33]-6-20069085

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SiO2
ISi73_+2
 &control
    calculation = 'vc-relax'
    restart_mode='from_scratch',
    prefix='ISi73_+2',
    disk_io='high',
    tstress = .true.,
    tprnfor = .true.,
    nstep=900,
    dt=50
    pseudo_dir = '/home/roma/O-sesame/pseudo//',
    outdir='./'
 /
 &system    
    ibrav=  0, celldm(1) =18.36,
    nat=  73, ntyp= 2, ecutwfc =80, 
    nosym=.true., nbnd=225,nelec=386
 /
 &electrons
    mixing_beta = 0.05 
    conv_thr =  5.0d-8
    diagonalization='cg'
 /
 &ions
 /
 &cell
 wmass=0.01
 press=0
 cell_dynamics='damp-w'
 press_conv_thr=2
 /
ATOMIC_SPECIES
 Si  28.086  Si.vbc.UPF
 O  15.999  O.mt.UPF
ATOMIC_POSITIONS (alat)
Si       0.215833604  -0.005149972   0.178195694
Si       0.360689499   0.190381795   0.371998571
Si       0.141546082   0.225884958  -0.009624532
O        0.122663860   0.119125789   0.117006117
O        0.301709669   0.046605337   0.312556712
O        0.263305651   0.263152943   0.486870074
O        0.017718471   0.195068423   0.415654998
O        0.378159059   0.293383515   0.238191554
O        0.072271300   0.368705240   0.053737987
Si       0.693471988  -0.013757077   0.174823651
Si       0.837355173   0.190665079   0.366774426
Si       0.635218478   0.195456730  -0.035929509
O        0.603367406   0.108038034   0.104591621
O        0.781561394   0.049818837   0.302942140
O        0.750772597   0.268730687   0.482914272
O        0.511101418   0.170328280   0.438997584
O        0.827945665   0.307321202   0.225060087
O        0.629450866   0.359392746   0.006512732
Si       0.457373790   0.438409785   0.227818103
Si       0.110713776   0.628668120   0.374294040
Si       0.370122449   0.652563218   0.003722566
O        0.374137083   0.532483866   0.121351013
O        0.061619618   0.476305094   0.313966622
O        0.011565036   0.682461079   0.494891096
O        0.263719509   0.620694097   0.433271801
O        0.102108142   0.726445111   0.238955083
O        0.312161817   0.793148865   0.071472570
Si       0.964149082   0.410412613   0.173498984
Si       0.583135122   0.637645712   0.396591077
Si       0.851531218   0.650605041  -0.010430668
Si       0.687218121   0.412812697   0.152278405
O        0.835556611   0.517127335   0.112759633
O        0.488326347   0.500316400   0.377833870
O        0.506216667   0.722735719   0.516158788
O        0.739913052   0.590505806   0.429444757
O        0.587420101   0.717175512   0.247107284
O        0.793961289   0.778565897   0.074069288
Si       0.195424165   0.014990628   0.736428394
Si       0.362136683   0.203062053   0.912793044
Si       0.110185747   0.246902892   0.549622272
O        0.097059614   0.136166865   0.675019578
O        0.294208083   0.059442986   0.864200367
O        0.290974273   0.264622463   1.053112260
O        0.054643047   0.186582938   0.960726551
O        0.344014794   0.311222100   0.786642743
O        0.054986166   0.392913349   0.608917543
Si       0.707239403  -0.001637623   0.720969894
Si       0.875991600   0.175798691   0.897584747
Si       0.602933100   0.240701507   0.559906792
O        0.618594831   0.133881828   0.685463691
O        0.826133016   0.029176505   0.836131888
O        0.787145316   0.195708020   1.037574386
O        0.523281646   0.174600671   0.949402393
O        0.847279606   0.297934790   0.787079987
O        0.547385271   0.385380932   0.618595054
Si       0.442047950   0.437252551   0.737773042
Si       0.111586805   0.630272748   0.928743879
Si       0.349875586   0.680804789   0.564479915
O        0.348795851   0.563825236   0.683351419
O        0.055207789   0.484214527   0.872028762
O        0.022735585   0.681931951   1.065295746
O        0.267191698   0.613148788   0.984636359
O        0.094229759   0.741002670   0.805082366
O        0.282515465   0.821645426   0.619472727
Si       0.939432932   0.426834063   0.733665473
Si       0.595728811   0.629137396   0.919951019
Si       0.839252008   0.652252916   0.551340997
O        0.838332128   0.550092219   0.683179695
O        0.531670145   0.484608321   0.871148997
O        0.516141949   0.692974665   1.053870961
O        0.753558719   0.605821285   0.973049301
O        0.594621514   0.735845118   0.792825084
O        0.779784218   0.801824190   0.594525881
K_POINTS
1
0.0 0.0 0.0 1.0
CELL_PARAMETERS (alat)
   0.978694875  -0.009470492  -0.008079682
  -0.008212973   0.852389532   0.011820621
  -0.009049098   0.015265495   1.107706317