&CONTROL
  calculation = 'relax'
  nstep = 80,
  etot_conv_thr = 1.d-5,
  forc_conv_thr = 1.d-4,
  restart_mode='from_scratch',
  prefix='O2_Vs_neutra_6x6',
  pseudo_dir = '/m100/home/userexternal/mbianchi/pseudoterminatore/',
  outdir='./tmp/'
  wf_collect=.true.
  max_seconds = 14000
/
&SYSTEM
  ibrav=  4, 
  celldm(1) = 35.947140 ,
  celldm(3) =1 ,
  nat=  109, 
  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'
/
&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             0.0120734266        0.0199312073       -0.0035300585
S             1.6357757470        1.0021438379        1.5274303324
S             1.5715657595        0.9327830962       -1.6231331669
W            -1.5619023549        2.7461372905       -0.0035300585
S             0.1005695894        3.6611989627        1.5274303324
S             0.0083964313        3.6402718533       -1.6231331669
W            -3.1593471596        5.4865892819        0.0036231470
S            -1.5471707449        6.3845537993        1.5605040475
S            -1.5862002693        6.4070875057       -1.5848419709
W            -4.7524277397        8.2351094947        0.0118913190
S            -3.1612886338        9.1443588894        1.5857050171
S            -3.1679721604        9.1540512768       -1.5636823897
W            -6.3408000000       10.9862510106        0.0118913190
S            -4.7577968128       11.9095922298        1.5857050171
S            -4.7527447224       11.8989579324       -1.5636823897
W            -7.9245479852       13.7401593996        0.0036231470
S            -6.3408000000       14.6873624013        1.5605040475
S            -6.3408000000       14.6422949885       -1.5848419709
W             3.1704000000        0.0356708646       -0.0437224690
S             4.7050242530        1.0021438379        1.5274303324
S             4.7692342405        0.9327830962       -1.6231331669
W             1.6571132507        2.7871661347       -0.0963117870
S             3.1704000000        3.6608630000       -1.7284884826
W             0.0308918749        5.4734585677       -0.0437224690
S             1.6351938424        6.3192461994        1.5274303324
S             1.6072306718        6.4095340505       -1.6231331669
W            -1.5755991744        8.2297213185        0.0036231470
S             0.0134211181        9.1254472738        1.5843789651
S             0.0072697783        9.1537713686       -1.5667375792
W            -3.1691131054       10.9833309889        0.0162128635
S            -1.5869357592       11.8968008590        1.5962165636
S            -1.5807624849       11.9003650006       -1.5533918294
W            -4.7570520148       13.7401593996        0.0036231470
S            -3.1868198764       14.6684273923        1.5843789651
S            -3.1653661606       14.6489381284       -1.5667375792
W             6.3287265734        0.0199312073       -0.0035300585
S             7.9032590191        0.9283455114        1.5845705572
S             7.9307807276        0.9124558456       -1.5679502796
W             4.6836867493        2.7871661347       -0.0963117870
S             6.2402304106        3.6611989627        1.5274303324
S             6.3324035687        3.6402718533       -1.6231331669
W             3.1704000000        5.4082557307       -0.0963117870
S             4.7056061576        6.3192461994        1.5274303324
S             4.7335693282        6.4095340505       -1.6231331669
W             1.5964242186        8.2165195022       -0.0035300585
S             3.1704000000        9.1258969771        1.5845705572
S             3.1704000000        9.1576763087       -1.5679502796
W             0.0026066661       10.9755884138        0.0222007065
S             1.5846553597       11.8884708312        1.6031187529
S             1.5863143176       11.9000112390       -1.5486245304
W            -1.5899584865       13.7339922322        0.0222007065
S            -0.0083542154       14.6476444121        1.6031187529
S             0.0024695499       14.6433109079       -1.5486245304
W             9.5053951648        0.0033514232        0.0231155097
S            11.0885904249        0.9203537567        1.6031187529
S            11.0977552323        0.9131468531       -1.5486245304
W             7.9027023549        2.7461372905       -0.0035300585
S             9.4813590056        3.6625943339        1.5843789651
S             9.5089640611        3.6537595030       -1.5667375792
W             6.3099081251        5.4734585677       -0.0437224690
S             7.8879707449        6.3845537993        1.5605040475
S             7.9270002693        6.4070875057       -1.5848419709
W             4.7443757814        8.2165195022       -0.0035300585
S             6.3273788819        9.1254472738        1.5843789651
S             6.3335302217        9.1537713686       -1.5667375792
W             3.1704000000       10.9758851537        0.0231155097
S             4.7561446403       11.8884708312        1.6031187529
S             4.7544856824       11.9000112390       -1.5486245304
W             1.5839492983       13.7275129070        0.0320542510
S             3.1704000000       14.6434500000        1.6093956879
S             3.1704000000       14.6434500000       -1.5424089647
W            12.6816000000        0.0014441859        0.0320542510
S            14.2746095751        0.9203537567        1.6031187529
S            14.2654447677        0.9131468531       -1.5486245304
W            11.0890348475        2.7468893541        0.0222007065
S            12.6816000000        3.6628672821        1.5962165636
S            12.6816000000        3.6557389989       -1.5533918294
W             9.5001471596        5.4865892819        0.0036231470
S            11.0850918211        6.4025178807        1.5857050171
S            11.0968274380        6.4034597908       -1.5636823897
W             7.9163991744        8.2297213185        0.0036231470
S             9.5020886338        9.1443588894        1.5857050171
S             9.5087721604        9.1540512768       -1.5636823897
W             6.3381933339       10.9755884138        0.0222007065
S             7.9277357592       11.8968008590        1.5962165636
S             7.9215624849       11.9003650006       -1.5533918294
W             4.7568507017       13.7275129070        0.0320542510
S             6.3491542154       14.6476444121        1.6031187529
S             6.3383304501       14.6433109079       -1.5486245304
W            15.8578048352        0.0033514232        0.0231155097
S            17.4599409809        0.9283455114        1.5845705572
S            17.4324192724        0.9124558456       -1.5679502796
W            14.2741651525        2.7468893541        0.0222007065
S            15.8818409944        3.6625943339        1.5843789651
S            15.8542359389        3.6537595030       -1.5667375792
W            12.6816000000        5.4898080221        0.0162128635
S            14.2781081789        6.4025178807        1.5857050171
S            14.2663725620        6.4034597908       -1.5636823897
W            11.0932277397        8.2351094947        0.0118913190
S            12.6816000000        9.1521560000        1.5869936644
S            12.6816000000        9.1521560000       -1.5623774090
W             9.5099131054       10.9833309889        0.0162128635
S            11.0985968128       11.9095922298        1.5857050171
S            11.0935447224       11.8989579324       -1.5636823897
W             7.9307584865       13.7339922322        0.0222007065
S             9.5276198764       14.6684273923        1.5843789651
S             9.5061661606       14.6489381284       -1.5667375792
O             3.1704000000        4.2608630000        3.6937896216
O             3.1704000000        3.0608630000        4.2260513341
K_POINTS { gamma }
