! sp optimized crystal structure

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

&SYSTEM
  ibrav=0
  celldm(1)=19.41504620
  nat = 114
  ntyp = 6
  nspin = 2
  tot_magnetization = 3.0
  ecutwfc = 35
  ecutrho = 280
  nbnd = 220
  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) = 2.00  ! 2.00 eV for Fe(II), vela2020:thermal_spin_crossover
/

&electrons
  conv_thr         = 1.0d-8
  electron_maxstep = 200
  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
  Cl   35.453     cl_pbe_v1.4.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) 
   0.989896028  -0.012542415   0.009127555
   0.011925656   1.184082063  -0.014179033
  -0.281276231  -0.024259728   0.812241139

ATOMIC_POSITIONS (crystal)
Fe           -0.0014288338        0.0008917199        0.0018006223
Cl            0.5081538170        0.5046846806        0.0145849336
N             0.1353817619        0.0938568766        0.1770085920
N             0.8624107760        0.9076570305        0.8267462456
N             0.0179705468        0.1050874978        0.8403054495
N             0.9799132296        0.8962980044        0.1628214698
N             0.8089537605        0.0945551266        0.0330542651
N             0.1892008717        0.9066594715        0.9713602040
N             0.6427523523        0.2097067538        0.0367360697
N             0.3481063437        0.7885023085        0.9529096970
O             0.4585513463        0.3892462405        0.0027360436
O             0.4063815791        0.5654525257       -0.1096621621
O             0.5195057780        0.5540829993        0.1716815189
O             0.6420898255        0.5067379189       -0.0132484870
C             0.1838404131        0.0731129528        0.3372330311
C             0.8152174523        0.9276715503        0.6661097677
C             0.2048685073        0.1879133193        0.1600914760
C             0.7928820516        0.8135502448        0.8437720672
C             0.1003699941        0.1991846653        0.8686766101
C             0.8981939645        0.8017184829        0.1348493339
C             0.9451636788        0.1008547737        0.6784869611
C             0.0541558846        0.9001028760        0.3241541008
C             0.2833689265        0.1572196167        0.4248448750
C             0.7163713709        0.8430049967        0.5785529569
C             0.2974595132        0.2285840806        0.3140741687
C             0.7012395463        0.7723696248        0.6897713295
C             0.0773907342        0.2567657894        0.7233760779
C             0.9234697024        0.7436065797        0.2800877164
C             0.9796067548        0.1958552399        0.6044079553
C             0.0216707329        0.8046124838        0.3981636161
C             0.1469062168        0.9826034323        0.4055926312
C             0.8527363774        0.0179266931        0.5973677299
C             0.1895614805        0.2364517793        0.0166854534
C             0.8085052587        0.7646101832        0.9870798807
C             0.7621664879        0.1965359293        0.0000204477
C             0.2311701315        0.8026319375        0.9943783365
C             0.6112607748        0.1133695341        0.0947770532
C             0.3827853882        0.8861477239        0.9010979741
C             0.7152110374        0.0424278575        0.0915632145
C             0.2835045796        0.9590102127        0.9139007757
C             0.8235811738        0.2856516438        0.9333426177
C             0.1682867069        0.7118760730        0.0564101508
C             0.3554719251        0.1619484588        0.6012149933
C             0.6466341870        0.8358532848        0.4017109934
C             0.4810182331        0.0866913316        0.6539666579
C             0.5198692490        0.9092984175        0.3430404253
C             0.3868543365        0.3301132985        0.3439576037
C             0.6112432395        0.6711074056        0.6600982316
C             0.3069849766        0.4365202013        0.3464420827
C             0.6877336662        0.5647335449        0.6457564939
C             0.1411547695        0.3651944501        0.7100783440
C             0.8627054870        0.6345045587        0.2952160333
C             0.0724253692        0.4634018680        0.7677023553
C             0.9364297210        0.5372825603        0.2430490410
C             0.9083394239        0.2281945336        0.4373466260
C             0.0979418935        0.7705229108        0.5626954194
C             0.7773007317        0.2938886368        0.4274478175
C             0.2320241027        0.7122844511        0.5638008457
H             0.5838810846        0.2800504824        0.0215776039
H             0.3938535690        0.7132061055        0.9496281247
H             0.5193642901        0.1038924021        0.1308242208
H             0.4734705085        0.8952217925        0.8626434112
H             0.7283010159        0.9575898200        0.1263308371
H             0.2742349434        0.0454333549        0.8868044413
H             0.7654785140        0.3618131784        0.9315432930
H             0.2276411815        0.6363430971        0.0581753544
H             0.9324193652        0.3018527311        1.0055563726
H             0.0601103771        0.6954845369       -0.0181330659
H             0.8219556675        0.2633595513        0.8105728137
H             0.1679076351        0.7323020585        0.1789043705
H             0.1943738647        0.9756302868        0.5343816150
H             0.8061322163        0.0240467502        0.4682932466
H             0.2521655399        0.3100994109        0.0198512906
H             0.7483245387        0.6893731607        0.9834495490
H             0.2801253195        0.1407279879        0.6623337471
H             0.7233012436        0.8568050625        0.3422654283
H             0.3889000448        0.2475614208        0.6416573133
H             0.6150595601        0.7496688735        0.3631999895
H             0.4389037131        0.3349081670        0.2524216053
H             0.5646469050        0.6636277327        0.7561358002
H             0.4701651970        0.3245635750        0.4592370056
H             0.5237506666        0.6794561139        0.5492236069
H             0.1338653491        0.3748703768        0.5840452792
H             0.8682759064        0.6263835634        0.4210231048
H             0.2525771569        0.3668927544        0.7785973039
H             0.7518589232        0.6300575436        0.2254401591
H             0.8808711398        0.1553031710        0.3543601728
H             0.1224397680        0.8417353039        0.6490259012
H             0.9802241450        0.2782858128        0.3965990399
H             0.0313408915        0.7146496900        0.6029007105
H             0.4523606847        0.0007819473        0.6123395548
H             0.5461837835        0.9961477055        0.3806407925
H             0.5256613722        0.0888565693        0.7849086004
H             0.4773002946        0.9038326000        0.2118784600
H             0.5628906032        0.1120013263        0.6051491081
H             0.4370242870        0.8846041763        0.3907071120
H             0.2233060630        0.4448842529        0.2323989308
H             0.7758374591        0.5535535500        0.7547413717
H             0.3766604065        0.5087271451        0.3653406450
H             0.6176069620        0.4928225030        0.6283426118
H             0.2595404870        0.4375643729        0.4425496231
H             0.7271948751        0.5657215922        0.5432640948
H             0.9616611604        0.4675371026        0.6983780494
H             0.0463201135        0.5355029796        0.3163043552
H             0.1236183735        0.5409425273        0.7561193928
H             0.8868938991        0.4588587797        0.2543594790
H             0.0801046472        0.4574425384        0.8943864858
H             0.9316783664        0.5422031542        0.1172007102
H             0.7297655762        0.3254331744        0.3077939480
H             0.2821406100        0.6736806755        0.6774035838
H             0.8010531109        0.3646160879        0.5142924626
H             0.2109227666        0.6473991837        0.4679903645
H             0.6992238040        0.2418491677        0.4540298653
H             0.3066115539        0.7711724838        0.5435847893


