&CONTROL
  calculation = 'scf'
  nstep = 80,
  etot_conv_thr = 1.d-5,
  forc_conv_thr = 1.d-4,
  restart_mode='from_scratch',
  prefix='O2_Vs_neg_5x5',
  pseudo_dir = '/m100/home/userexternal/mbianchi/pseudoterminatore/',
  outdir='./tmp/'
  wf_collect=.true.
  max_seconds = 14000
/
&SYSTEM
  ibrav=  4, 
  celldm(1) = 29.95595 ,
  celldm(3) =1.2 ,
  nat=  76, 
  ntyp= 3,
  ecutwfc = 75.0,
  occupations='smearing',
  !ma in relatà non dovrebbe cambiare molto avendo gap oltre 1 eV
  degauss=0.001
  smearing='gauss'
  
  ! lspinorb=.true.
  ! noncolin=.true.
  nspin=2
  starting_magnetization(3)=0.4
  input_dft= 'vdw-df2-b86r'
  tot_charge=-1
/
&ELECTRONS
  diagonalization='david'
  conv_thr =  1.0d-8
/
&IONS
  ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
 W 183.85 W.ONCV.FR.v4.upf   
 S 32.065 S.ONCV.FR.v4.upf
 O 15.999 O_ONCV.FR.v4.upf
ATOMIC_POSITIONS  { angstrom }
W             0.0141614499        0.0108895736        0.0234657997
S             1.6424023220        0.9698128428        1.5700893234
S             1.5742332855        0.9245592555       -1.5908509435
W            -1.5582276613        2.7477528219        0.0305653498
S             0.1200647099        3.6526654878        1.5592674585
S             0.0251355228        3.6410583263       -1.5722588235
W            -3.1619033414        5.4872109695        0.0330980919
S            -1.5497627193        6.3894006532        1.5888520822
S            -1.5815565531        6.3987615419       -1.5531297052
W            -4.7557379032        8.2326091832        0.0272697871
S            -3.1666731170        9.1502284202        1.5979250074
S            -3.1683827684        9.1448095078       -1.5491590804
W            -6.3395070262       10.9827068184        0.0204120287
S            -4.7556175245       11.9169918839        1.5825273129
S            -4.7555727619       11.8833346016       -1.5689632889
W             3.1704185354        0.0087257666       -0.0158019791
S             4.6984245693        0.9698475858        1.5701612046
S             4.7667038817        0.9247069898       -1.5906416018
W             1.6929679523        2.7499123349       -0.0469108389
S             3.1703957792        3.6764233769       -1.6784528564
W             0.0369926775        5.4827545084       -0.0055308595
S             1.6370914538        6.3504464154        1.5579849312
S             1.5898051198        6.4216391079       -1.5990520673
W            -1.5787406379        8.2306943044        0.0238526170
S             0.0078405347        9.1371091070        1.6014402521
S            -0.0007999584        9.1596838728       -1.5494600700
W            -3.1717330371       10.9826977334        0.0204643140
S            -1.6000665955       11.9084532436        1.6037245680
S            -1.5817074398       11.9017817144       -1.5466404894
W             6.3267583830        0.0108709095        0.0235964713
S             7.9008998266        0.9253626035        1.6119696781
S             7.9269851562        0.9192640682       -1.5355677137
W             4.6477418753        2.7501216335       -0.0466997175
S             6.2208190949        3.6526955358        1.5593723389
S             6.3156166357        3.6408652186       -1.5721513715
W             3.1705133230        5.4561782797       -0.0716996267
S             4.7038050289        6.3504503321        1.5580092259
S             4.7509842276        6.4216230258       -1.5991353493
W             1.5898312490        8.2309322846        0.0114751913
S             3.1703993287        9.1361338994        1.5974246599
S             3.1703585160        9.1671356854       -1.5507244618
W            -0.0039875356       10.9835153147        0.0362423715
S             1.5803238093       11.8960643763        1.6174115287
S             1.5842701350       11.9070129573       -1.5310253732
W             9.5054119616        0.0057406958        0.0478964776
S            11.0965429752        0.9201019034        1.6248580439
S            11.0965207434        0.9199212924       -1.5223437062
W             7.8990691905        2.7476149396        0.0306415197
S             9.4858770598        3.6636370879        1.6149638440
S             9.5051662212        3.6529539930       -1.5332514677
W             6.3037802734        5.4827039582       -0.0055751564
S             7.8904541052        6.3893504273        1.5887817849
S             7.9222350722        6.3986552848       -1.5532560768
W             4.7509100500        8.2308983825        0.0114362371
S             6.3328726928        9.1370654769        1.6013839167
S             6.3414572452        9.1596915776       -1.5495335854
W             3.1704778057       10.9852510755        0.0390101531
S             4.7606638939       11.8961263716        1.6174079474
S             4.7566887642       11.9070664668       -1.5310475659
W            12.6876374722        0.0057996429        0.0478689952
S            14.2921533629        0.9255075260        1.6118864688
S            14.2659774905        0.9194197138       -1.5356569181
W            11.0964337972        2.7507829552        0.0496760392
S            12.7069399488        3.6637041515        1.6149616989
S            12.6875934264        3.6531215981       -1.5332455096
W             9.5025525730        5.4871192787        0.0330366328
S            11.0962504934        6.4037191087        1.6057637725
S            11.0963052829        6.3967515170       -1.5406478075
W             7.9193670209        8.2306303040        0.0237437712
S             9.5071706969        9.1502346076        1.5978665842
S             9.5089760349        9.1448183804       -1.5492320009
W             6.3448427591       10.9835101688        0.0362088151
S             7.9409105096       11.9085177897        1.6036587919
S             7.9225333997       11.9017559281       -1.5467201772
O             3.1711416558        4.3014298031        3.3019691772
O             3.1695182195        3.0591975199        3.3872348791
K_POINTS { gamma }
