&CONTROL
  calculation  = "relax",
  prefix       = "2HMoS2mono",
  pseudo_dir   = ".",
  outdir       = ".",
/
&SYSTEM
  ibrav     = 0,
  celldm(1) = 35.373,
  nat       = 107,
  ntyp      = 3,
  ecutwfc   = 50,
  ecutrho = 500,
  occupations= 'smearing',
  smearing  = 'gaussian',
  degauss   = 0.001,
  nspin     = 2,
  starting_magnetization(1)= 0,
  starting_magnetization(2)= 0,
  starting_magnetization(3)= -0.2,
  tot_charge = -1,
/
&ELECTRONS
  conv_thr    = 1.D-8,
  mixing_beta = 0.7D0,
/
&IONS
 ion_dynamics='bfgs',
/
&CELL
 cell_dynamics='bfgs'
 press=0.0,
/
CELL_PARAMETERS {alat}
0.5 -0.8660254 0
0.5  0.8660254 0.0
0.0  0.0       1.0

ATOMIC_SPECIES
Mo 95.94   Mo.pz-spn-kjpaw_psl.0.3.0.UPF
S  32.065  S.pz-n-kjpaw_psl.0.1.UPF
Mo1 95.94   Mo.pz-spn-kjpaw_psl.0.3.0.UPF

ATOMIC_POSITIONS (crystal)
Mo      -0.055324312   0.055324312   0.160359412
S        0.056325453   0.111402165   0.243102937
S        0.055943545   0.111270495   0.077376102
Mo      -0.055162173   0.222225942   0.160324927
S        0.056387612   0.278163586   0.243125206
S        0.055968906   0.277753646   0.077291586
Mo      -0.055542233   0.388956728   0.159850351
S        0.055773938   0.444720622   0.242773157
S        0.055669778   0.444294452   0.077010802
Mo      -0.056126861   0.555301231   0.159041562
S        0.054779805   0.610962642   0.242335165
S        0.055362623   0.611112788   0.076497312
Mo      -0.056361942   0.721559940   0.159333340
S        0.054824289   0.777308342   0.242444220
S        0.055186558   0.777845560   0.076701090
Mo      -0.056042712   0.888100145   0.160108159
S        0.055621212   0.944378788   0.242831458
S        0.055420015   0.944579985   0.077249117
Mo       0.111899855   0.056042712   0.160108159
S        0.224218903   0.112884225   0.242547228
S        0.222849906   0.112084283   0.076739471
Mo       0.111981416   0.222658830   0.160140815
S        0.224248719   0.279104388   0.242494284
S        0.222726923   0.278078359   0.076759474
Mo       0.111690175   0.389140757   0.159966597
S        0.223852627   0.445178987   0.242236023
S        0.222148728   0.444253969   0.076347641
Mo       0.110979428   0.555684339   0.159606955
S        0.222480996   0.611278926   0.242132367
S        0.221711922   0.611238688   0.076246199
Mo       0.110804896   0.722216641   0.159489208
S        0.222105701   0.777894299   0.242321789
S        0.221936098   0.778063902   0.076463131
Mo       0.111078640   0.888921360   0.159804713
S        0.222691658   0.945175711   0.242444220
S        0.222154440   0.944813442   0.076701090
Mo       0.278440060   0.056361942   0.159333340
S        0.390559279   0.113905554   0.241152819
S        0.388978850   0.111287173   0.075666986
Mo       0.279606651   0.223892707   0.159098897
S        0.395397299   0.284489759   0.239304794
S        0.389579985   0.279602612   0.074368841
Mo       0.279184641   0.389662874   0.158946678
S        0.394170637   0.446477658   0.240525786
S        0.388236067   0.443677759   0.073342939
Mo       0.277832608   0.555762846   0.158789452
S        0.389542476   0.610457524   0.240783889
S        0.388294656   0.611705344   0.075043803
Mo       0.277605941   0.722394059   0.159204698
S        0.388721074   0.777519004   0.242132367
S        0.388761312   0.778288078   0.076246199
Mo       0.277783359   0.889195104   0.159489208
S        0.389037358   0.945220195   0.242335165
S        0.388887212   0.944637377   0.076497312
Mo       0.444698769   0.056126861   0.159041562
S        0.555677384   0.112504971   0.242019264
S        0.555778643   0.110623189   0.076077121
Mo       0.446211026   0.224287455   0.156834564
S        0.556696781   0.282879689   0.239075349
S        0.556097712   0.276656730   0.072367547
Mo1      0.448803499   0.394002456   0.154628157
S        0.555844574   0.444155426   0.070132098
Mo       0.444692067   0.555307933   0.156443499
S        0.553522342   0.605829363   0.240525786
S        0.556322241   0.611763933   0.073342939
Mo       0.444237154   0.722167392   0.158789452
S        0.554821013   0.776147373   0.242236023
S        0.555746031   0.777851272   0.076347641
Mo       0.444315661   0.889020572   0.159606955
S        0.555279378   0.944226062   0.242773157
S        0.555705548   0.944330222   0.077010802
Mo       0.611043272   0.055542233   0.159850351
S        0.722096569   0.111186805   0.242896406
S        0.722361189   0.110623250   0.077100851
Mo       0.611183395   0.222657262   0.157933899
S        0.721690124   0.278309876   0.241455196
S        0.722760992   0.277239008   0.075700156
Mo1      0.610951698   0.389048302   0.151864012
S        0.717120311   0.443303219   0.239075349
S        0.723343270   0.443902288   0.072367547
Mo1      0.605997544   0.551196501   0.154628157
S        0.715510241   0.604602701   0.239304794
S        0.720397388   0.610420015   0.074368841
Mo       0.610337126   0.720815359   0.158946678
S        0.720895612   0.775751281   0.242494284
S        0.721921641   0.777273077   0.076759474
Mo       0.610859243   0.888309825   0.159966597
S        0.721836414   0.943612388   0.243125206
S        0.722246354   0.944031094   0.077291586
Mo       0.777774058   0.055162173   0.160324927
S        0.889075239   0.110924761   0.243266248
S        0.889097739   0.110902261   0.077500797
Mo       0.777883128   0.222116872   0.159603926
S        0.888813195   0.277903431   0.242896406
S        0.889376750   0.277638811   0.077100851
Mo       0.777342738   0.388816605   0.157933899
S        0.887495029   0.444322616   0.242019264
S        0.889376811   0.444221357   0.076077121
Mo       0.775712545   0.553788974   0.156834564
S        0.886094446   0.609440721   0.241152819
S        0.888712827   0.611021150   0.075666986
Mo       0.776107293   0.720393349   0.159098897
S        0.887115775   0.775781097   0.242547228
S        0.887915717   0.777150094   0.076739471
Mo       0.777341170   0.888018584   0.160140815
S        0.888597835   0.943674547   0.243102937
S        0.888729505   0.944056455   0.077376102

K_POINTS automatic
2 2 1 0 0 0
