! sp for optimized crystal structure

&control
  prefix='quint'
  pseudo_dir = './pseudo' 
  verbosity = 'high'
  calculation = 'scf'
  max_seconds = 3500 ! 42700
  wf_collect = .TRUE.
/

&SYSTEM
  ibrav = 0
  celldm(1) = 20.86068669
  nat = 103
  ntyp = 5
  nspin = 2
  tot_magnetization = 4.0
  ecutwfc = 35
  ecutrho = 280
  nbnd = 180
  vdw_corr = 'dft-d3'
  dftd3_version = 4
  dftd3_threebody = .FALSE.
  lda_plus_u = .TRUE.
  lda_plus_u_kind = 0  ! simplified version of Cococcioni and de Gironcoli
  Hubbard_U(1) = 2.65  ! 2.65 eV for Fe(II), vela2020:thermal_spin_crossover
/

&electrons
  conv_thr         = 1.0d-8
  electron_maxstep = 500
  mixing_beta      = 0.3        ! default 0.7
  startingpot       = 'atomic'
  startingwfc       = 'atomic+random'
  mixing_mode      = 'local-TF' ! plain/TF
  diagonalization  = 'david'    ! cg
 /

ATOMIC_SPECIES
 Fe   55.84500   fe_pbe_v1.5.uspp.F.UPF
  N   14.00650   n_pbe_v1.2.uspp.F.UPF
  O   15.99900   o_pbe_v1.2.uspp.F.UPF
  C   12.01060   c_pbe_v1.2.uspp.F.UPF
  H    1.00750   h_pbe_v1.4.uspp.F.UPF

K_POINTS { gamma }

CELL_PARAMETERS (alat)
   0.974771521  -0.007633158   0.006303039
  -0.237789165   1.040705435  -0.000700857
  -0.345076127  -0.292216783   0.727732309

ATOMIC_POSITIONS (crystal)
O             0.7620531879        0.8918193774        0.9576315767
C             0.9799078193        0.7765592770        0.7260143397
C             0.8998326184        0.8110675786        0.5952678564
C             0.8616263782        0.9187520376        0.6161213113
C             0.7724892950        0.9510793641        0.4833287350
C             0.8438134021        0.7237194569        0.4226169624
C             0.8713417624        0.7635601093        0.3060022311
C             0.8070330928        0.6820075922        0.1411356048
C             0.7123612455        0.5594668466        0.0893126466
C             0.6860295878        0.5179902989        0.2046793130
C             0.7524349134        0.5984565846        0.3698716775
C             0.5548787550        0.8579971796        0.9940247504
C             0.5033769632        0.8159849201        0.8071740351
C             0.6396467446        0.8081310586        0.7971148987
C             0.7087878727        0.9493373928        0.0632679745
N             0.8978864603        0.0070209258        0.7657876484
C             0.7565971141        0.0587869808        0.5545753420
C             0.8335022612        0.0924348182        0.7319773582
C             0.8361602512        0.1944282024        0.8492728108
C             0.7581926646        0.2743114520        0.7822064303
C             0.6060784320        0.2317669980        0.7061711719
C             0.5323855565        0.3054175089        0.6423037164
C             0.6098185064        0.4226409933        0.6532008224
C             0.7611098829        0.4655999848        0.7272735685
C             0.8349510971        0.3919009393        0.7915655576
N             0.9817701231        0.1668066373        0.1086472531
C             0.8998677285        0.2251180539        0.0218772953
C             0.8839748199        0.3204572599        0.1353547673
C             0.9578322983        0.3193064130        0.2901846412
N             0.0175454726        0.8327043262        0.8901137659
C             0.0993946663        0.7743574663        0.9768872303
C             0.1152472871        0.6789985768        0.8634048443
C             0.0414211123        0.6801799399        0.7085888635
N             0.1016793817        0.9926010783        0.2329995205
C             0.2428527654        0.9407970830        0.4442533504
C             0.1660327803        0.9071754300        0.2668383919
C             0.1631315582        0.8050449445        0.1494969391
C             0.2409768100        0.7251039565        0.2165703643
C             0.3930942279        0.7677399348        0.2926547876
C             0.4668314516        0.6941148219        0.3564935402
C             0.3894394436        0.5768555308        0.3455476422
C             0.2381477325        0.5338576111        0.2715047201
C             0.1642231996        0.6075201567        0.2072417716
C             0.2904245007        0.0500831003        0.9353578967
Fe           -0.0002437167       -0.0002061198       -0.0006336541
O             0.2371576808        0.1074567773        0.0410915832
C             0.0193346643        0.2229108746        0.2727394388
C             0.0993775130        0.1883863277        0.4034775799
C             0.1377717965        0.0807983383        0.3826438248
C             0.2268365163        0.0484502602        0.5154618837
C             0.1552575648        0.2756770241        0.5761395435
C             0.1277755145        0.2358486689        0.6927956822
C             0.1920558943        0.3174518923        0.8576411874
C             0.2868447522        0.4399419107        0.9094832771
C             0.3131929407        0.4813707348        0.7941001635
C             0.2466047580        0.4009494084        0.6288704344
C             0.4443015354        0.1415023190        0.0046715712
C             0.4958056742        0.1833601784        0.1915137691
C             0.3595389382        0.1911170262        0.2016370307
H             0.5123194799        0.0983537064        0.9669821989
H             0.4423325018        0.2216275259        0.9640625222
H             0.5272643643        0.1110243603        0.2364979385
H             0.5895219601        0.2725951278        0.2665369058
H             0.3564145544        0.2866570110        0.2224188962
H             0.3469805673        0.1614567637        0.2984340267
H             0.2893989301        0.9572997252        0.9418327089
H             0.2149220370        0.0349935014        0.8074386759
H             0.6522651109        0.8377042799        0.7002897084
H             0.6427076189        0.7125754132        0.7764239628
H             0.4096480662        0.7267491761        0.7322412454
H             0.4719525100        0.8882851372        0.7620641704
H             0.4868877178        0.9012582070        0.0316134938
H             0.5567750618        0.7779307615        0.0347814351
H             0.7842401320        0.9645350174        0.1912581235
H             0.7098805821        0.0420875703        0.0566141703
H             0.4474172554        0.5181712734        0.3928262810
H             0.5852508723        0.7283115746        0.4138685092
H             0.4541088974        0.8600141824        0.3024225135
H             0.1762659091        0.4423026576        0.2625411040
H             0.0456370400        0.5741289638        0.1503902231
H             0.9535351828        0.4253265163        0.8485672391
H             0.8230285061        0.5571591629        0.7362780885
H             0.5518541961        0.4813028653        0.6058180681
H             0.4139651569        0.2712940280        0.5849921105
H             0.5449689926        0.1395607592        0.6964711443
H             0.9447262459        0.8596193920        0.3457757393
H             0.8309241743        0.7157696327        0.0533609662
H             0.6595985336        0.4961316556        0.9596348846
H             0.6117366574        0.4221343263        0.1646473787
H             0.7302749441        0.5659655628        0.4594274482
H             0.2686175806        0.4334772744        0.5392609016
H             0.3876942278        0.5771390109        0.8341716471
H             0.3397464760        0.5032385295        0.0391969747
H             0.1680866841        0.2837623071        0.9454168901
H             0.0545031085        0.1397667734        0.6531365592
H             0.9672489092        0.3769154403        0.4057935894
H             0.8237560454        0.3806026090        0.1015688259
H             0.2739697263        0.1028550197        0.6470506592
H             0.3017614818        0.8887091588        0.5063088484
H             0.6976691265        0.1108763165        0.4925524050
H             0.7251042034        0.8965710231        0.3517365241
H             0.0320934550        0.6226288566        0.5930220823
H             0.1755048144        0.6188776223        0.8971913418


