&CONTROL
  calculation = 'scf'
  nstep = 150,
  etot_conv_thr = 1.d-5,
  forc_conv_thr = 1.d-4,
  restart_mode='restart',
  prefix='O2_Vs_neg_7x7',
  pseudo_dir = '/m100/home/userexternal/mbianchi/pseudoterminatore/',
  outdir='./tmp/'
  wf_collect=.true.
  max_seconds = 28000
/
&SYSTEM
  ibrav=  4, 
  celldm(1) = 41.9383306,
  celldm(3) =0.857 ,
  nat=  148, 
  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             0.0205484345        0.0154288201       -0.0044166831
S             1.6515323597        0.9790840925        1.5373037456
S             1.5754961432        0.9262426683       -1.6247876050
W            -1.5480938233        2.7492006283        0.0020171782
S             0.1313851253        3.6574855386        1.5262653682
S             0.0275575837        3.6414434768       -1.6084561363
W            -3.1535191576        5.4879765062        0.0113241760
S            -1.5378978292        6.3876568180        1.5619665217
S            -1.5841677092        6.4028441276       -1.5827242327
W            -4.7507779244        8.2328691911        0.0202021854
S            -3.1551682552        9.1413242989        1.5885998304
S            -3.1725825980        9.1506248956       -1.5618827189
W            -6.3406113749       10.9791408797        0.0216881491
S            -4.7539379650       11.8962601498        1.5952873523
S            -4.7557947220       11.8935772870       -1.5557461065
W            -7.9263316095       13.7267003008        0.0132372336
S            -6.3444070930       14.6542153985        1.5843188658
S            -6.3396781125       14.6343764571       -1.5665648557
W            -9.5073768909       16.4781623724       -0.0008207201
S            -7.9242546516       17.4183368283        1.5568001195
S            -7.9269544858       17.3713425274       -1.5974987414
W             3.1724848308        0.0100483881       -0.0503882124
S             4.6970557032        0.9734341477        1.5346787449
S             4.7663830327        0.9200922058       -1.6311735206
W             1.6990272232        2.7563761240       -0.0838031766
S             3.1718426025        3.6759621294       -1.7236795472
W             0.0395903331        5.4842877095       -0.0421953058
S             1.6393284700        6.3467072521        1.5212172446
S             1.5873575639        6.4241274080       -1.6407315901
W            -1.5758512840        8.2302265095        0.0002243932
S             0.0169767953        9.1282683997        1.5745833941
S            -0.0033370859        9.1605458579       -1.5789238202
W            -3.1687486167       10.9785163739        0.0187557034
S            -1.5822341010       11.8901428728        1.5951677289
S            -1.5859013851       11.9011015469       -1.5551427941
W            -4.7572576400       13.7271709917        0.0173865790
S            -3.1781269645       14.6481508703        1.5960753180
S            -3.1693293620       14.6443835876       -1.5541810804
W            -6.3439728555       16.4772221647       -0.0038801698
S            -4.7769311389       17.4104295899        1.5780386322
S            -4.7524132869       17.3883621345       -1.5744858418
W             6.3229967975        0.0117861183       -0.0112471174
S             7.8897233089        0.9283749521        1.5811590285
S             7.9265158959        0.9168763733       -1.5684739645
W             4.6474021101        2.7455034726       -0.0903866754
S             6.2104997684        3.6503372117        1.5220622699
S             6.3150391995        3.6415274427       -1.6130307832
W             3.1635152690        5.4547200549       -0.1162619118
S             4.6945606984        6.3419740281        1.5195402183
S             4.7496386453        6.4216101736       -1.6388665722
W             1.5909793138        8.2278362202       -0.0245116954
S             3.1691904280        9.1286216482        1.5646646993
S             3.1703118089        9.1670564019       -1.5866968396
W             0.0014693042       10.9775018417        0.0139392459
S             1.5862176666       11.8864387895        1.5941661146
S             1.5840071329       11.9071394283       -1.5568190037
W            -1.5874075171       13.7287090758        0.0253492167
S            -0.0048388654       14.6420900533        1.6058871789
S             0.0001923777       14.6496849179       -1.5446029956
W            -3.1791853682       16.4793219873        0.0180628058
S            -1.6014245950       17.3957562289        1.6015558566
S            -1.5845160576       17.3930896834       -1.5488161735
W             9.4983450642        0.0057930471        0.0240187643
S            11.0776851339        0.9211193433        1.6084065378
S            11.0953536190        0.9178506221       -1.5410056421
W             7.8901905830        2.7470071336       -0.0036480031
S             9.4644021743        3.6623302905        1.5898928203
S             9.5001959579        3.6550639273       -1.5609224562
W             6.2979948117        5.4800843792       -0.0425841098
S             7.8757301743        6.3840145896        1.5614705339
S             7.9213779941        6.4018981868       -1.5819203430
W             4.7469842985        8.2260305344       -0.0235772150
S             6.3210349654        9.1258311867        1.5762370002
S             6.3420386962        9.1592520741       -1.5770834014
W             3.1700321434       10.9803382246        0.0100148328
S             4.7530196616       11.8858806485        1.5956163657
S             4.7575903830       11.9071657910       -1.5552696352
W             1.5841554759       13.7293367852        0.0297015007
S             3.1699624287       14.6398029423        1.6100387971
S             3.1715764799       14.6516030975       -1.5400404880
W            -0.0047721102       16.4780051753        0.0341855572
S             1.5791859295       17.3916148486        1.6149160430
S             1.5861277922       17.3953324065       -1.5348314277
W            12.6775389171        0.0052728476        0.0415278597
S            14.2663609975        0.9199548750        1.6184051374
S            14.2683082842        0.9178101146       -1.5313610947
W            11.0792131200        2.7495193807        0.0311610882
S            12.6679426378        3.6630782042        1.6099021891
S            12.6782046332        3.6569640610       -1.5383390756
W             9.4927911220        5.4866639223        0.0099375994
S            11.0741928525        6.4012289608        1.5961015591
S            11.0942968577        6.4008078538       -1.5533638459
W             7.9143228003        8.2286429161        0.0018433660
S             9.4941031524        9.1393524134        1.5905396993
S             9.5109112905        9.1505378631       -1.5598142899
W             6.3382079790       10.9763599642        0.0163376957
S             7.9218089720       11.8889823990        1.5982954848
S             7.9260023269       11.9012300273       -1.5517608975
W             4.7570935818       13.7292699547        0.0314329227
S             6.3451778747       14.6417932348        1.6090727920
S             6.3422623767       14.6504589736       -1.5412282462
W             3.1710187877       16.4779669246        0.0410900405
S             4.7611031131       17.3917908438        1.6170239411
S             4.7577628845       17.3956891885       -1.5327181818
W            15.8573474833        0.0055989447        0.0437361947
S            17.4555754731        0.9223161994        1.6124027443
S            17.4412136347        0.9181101371       -1.5369059450
W            14.2669237650        2.7485198846        0.0412910805
S            15.8643280079        3.6638439795        1.6111301742
S            15.8567220610        3.6567775412       -1.5370206358
W            12.6752884069        5.4901587932        0.0311364184
S            14.2658665251        6.4051798322        1.6057454295
S            14.2663274773        6.3998835878       -1.5440921593
W            11.0896290704        8.2320913625        0.0211159966
S            12.6753555179        9.1480089977        1.5994534978
S            12.6805591961        9.1463198150       -1.5508736960
W             9.5082839233       10.9778261422        0.0217205325
S            11.0943701344       11.8953990614        1.5978835828
S            11.0945879978       11.8942288114       -1.5528864925
W             7.9283717004       13.7287710619        0.0292782429
S             9.5192699216       14.6482720746        1.6004728137
S             9.5102169850       14.6462217406       -1.5494870544
W             6.3468340940       16.4785494666        0.0381453431
S             7.9428498655       17.3964850042        1.6070291881
S             7.9274677823       17.3947558414       -1.5431859348
W            19.0370771676        0.0072317748        0.0300247295
S            20.6458620703        0.9310791234        1.5876737505
S            20.6096877079        0.9184253966       -1.5616338029
W            17.4548588106        2.7502777845        0.0343598959
S            19.0684785314        3.6650353784        1.5933686833
S            19.0346199508        3.6547908491       -1.5572223008
W            15.8571255622        5.4904765673        0.0317333739
S            17.4573310102        6.4030383636        1.5964927451
S            17.4378772097        6.4006237830       -1.5529341355
W            14.2660057184        8.2332890844        0.0271976548
S            15.8569090084        9.1488380815        1.5988225314
S            15.8506174218        9.1462317862       -1.5517676981
W            12.6800885485       10.9789665898        0.0229623027
S            14.2668017410       11.8993757865        1.5953829122
S            14.2655052348       11.8902586723       -1.5559276207
W            11.0976932253       13.7274796391        0.0209787196
S            12.6865386958       14.6541995034        1.5866356379
S            12.6783683396       14.6355298873       -1.5640625515
W             9.5213522340       16.4809260051        0.0237293792
S            11.1205087563       17.4121759474        1.5832901300
S            11.0936822527       17.3922660723       -1.5687111084
O             3.1378501270        4.2932885362        3.3200085618
O             3.2183398343        3.0566433208        3.3979695616
K_POINTS { gamma }
