! sp optimized crystal structure

&control
  prefix='doubl'
  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 = 1.0
  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)
   0.988673722  -0.005945229   0.007479631
   0.019779724   1.175469692  -0.011489633
  -0.282517506  -0.023984073   0.813722425

ATOMIC_POSITIONS (crystal)
Fe           -0.0104237500        0.0058471555        0.0027949848
Cl            0.5124367035        0.4999218525        0.0164463524
N             0.1304413185        0.0954764587        0.1774432015
N             0.8586432726        0.9099953335        0.8268627400
N             0.0136636602        0.1084513339        0.8382004899
N             0.9769094930        0.8961699413        0.1656692488
N             0.8202279117        0.0872636506        0.0315375454
N             0.1850578427        0.9086860252        0.9700245309
N             0.6555055632        0.2050989727        0.0366530450
N             0.3452672670        0.7886919095        0.9557102684
O             0.4666849671        0.3827275569        0.0006811036
O             0.4059806608        0.5628303951       -0.1021652844
O             0.5266558423        0.5448804115        0.1762999435
O             0.6442871633        0.5054574002       -0.0159927116
C             0.1784606574        0.0744971038        0.3379148795
C             0.8113514990        0.9306037447        0.6661949280
C             0.2020668770        0.1880131667        0.1589348353
C             0.7899310025        0.8156559397        0.8449098422
C             0.0986352899        0.2005063048        0.8662955385
C             0.8966219147        0.8013728386        0.1369690565
C             0.9411556803        0.1044142686        0.6768258729
C             0.0503507622        0.9001605686        0.3266018691
C             0.2796947708        0.1573627961        0.4241670535
C             0.7132131793        0.8456911917        0.5794378962
C             0.2952911242        0.2276940514        0.3126287233
C             0.6987644732        0.7746734110        0.6909154733
C             0.0766366794        0.2583632030        0.7202743570
C             0.9227009214        0.7421291461        0.2826373671
C             0.9777130509        0.1989487780        0.6019772965
C             0.0192331620        0.8033132708        0.4006634659
C             0.1415505483        0.9837890669        0.4068374674
C             0.8485739607        0.0213331094        0.5971999233
C             0.1884089154        0.2358743602        0.0149024390
C             0.8069681690        0.7656805300        0.9884089156
C             0.7747942061        0.1920172833        0.0003744997
C             0.2277473999        0.8038112855        0.9961893297
C             0.6222904069        0.1078806667        0.0912349506
C             0.3789107842        0.8861548281        0.9017468796
C             0.7252013711        0.0347898775        0.0878778584
C             0.2784805317        0.9605044682        0.9118562971
C             0.8350608922        0.2843056269        0.9392794359
C             0.1658143361        0.7131893969        0.0590957339
C             0.3525512125        0.1621253068        0.6002840469
C             0.6441968310        0.8380779495        0.4025832864
C             0.4786987618        0.0853779183        0.6540558365
C             0.5164022874        0.9123762646        0.3412868020
C             0.3872907629        0.3274766231        0.3419577909
C             0.6100537918        0.6728144108        0.6611790824
C             0.3104421068        0.4368433638        0.3465452054
C             0.6879038507        0.5656487050        0.6461270871
C             0.1421747022        0.3661896639        0.7074814922
C             0.8638213890        0.6319327334        0.2967700684
C             0.0728902290        0.4664194952        0.7628408318
C             0.9388086754        0.5347012351        0.2431732938
C             0.9065242766        0.2316461271        0.4346461633
C             0.0965204318        0.7687585472        0.5651571998
C             0.7737025954        0.2975051344        0.4229064666
C             0.2327046099        0.7114116708        0.5671855627
H             0.5964344853        0.2768261498        0.0220131773
H             0.3918296791        0.7124457965        0.9541124495
H             0.5295062423        0.0986023977        0.1253388360
H             0.4694232554        0.8940616925        0.8628803753
H             0.7366039070        0.9488227955        0.1198275672
H             0.2674382553        0.0471159175        0.8822348242
H             0.7756687002        0.3602639676        0.9435221445
H             0.2247560096        0.6363862083        0.0589470899
H             0.9440653063        0.2991045240        1.0116478263
H             0.0568729680        0.6984699783       -0.0138899100
H             0.8323439123        0.2668906015        0.8152194892
H             0.1673431714        0.7333427040        0.1821391239
H             0.1891016752        0.9773928788        0.5357327414
H             0.8020382100        0.0269274920        0.4680255036
H             0.2533924745        0.3080748646        0.0185035250
H             0.7472026167        0.6901207901        0.9838780329
H             0.2774101811        0.1420085258        0.6617174402
H             0.7214719444        0.8582561924        0.3440473555
H             0.3857915783        0.2481737891        0.6396201836
H             0.6137874327        0.7512543733        0.3651683317
H             0.4382972746        0.3308060672        0.2495698553
H             0.5639611781        0.6647721893        0.7572578704
H             0.4715477696        0.3197042614        0.4562955301
H             0.5219054101        0.6818289136        0.5506650722
H             0.1366283570        0.3755730276        0.5821238347
H             0.8704175711        0.6224284142        0.4224126906
H             0.2534831247        0.3661798429        0.7777269057
H             0.7525737339        0.6278805417        0.2276026718
H             0.8809374559        0.1579510082        0.3526079351
H             0.1187111783        0.8403173139        0.6511974024
H             0.9780674794        0.2820297338        0.3943964625
H             0.0313204640        0.7116600525        0.6049432948
H             0.4505275422       -0.0010802163        0.6135582669
H             0.5413625310        0.9998973420        0.3778257003
H             0.5232596107        0.0877340453        0.7848869672
H             0.4748990077        0.9064046854        0.2102359623
H             0.5608342983        0.1097167407        0.6055744925
H             0.4327932683        0.8883020290        0.3876045672
H             0.2262067538        0.4477583290        0.2333073757
H             0.7767248312        0.5537697221        0.7546917390
H             0.3820388551        0.5076268062        0.3657821663
H             0.6186417604        0.4933477937        0.6285934632
H             0.2638461018        0.4389663897        0.4431550524
H             0.7268510024        0.5671909614        0.5435733648
H             0.9626226901        0.4724875372        0.6908089754
H             0.0489453804        0.5323359654        0.3165426163
H             0.1256184928        0.5436611658        0.7533347581
H             0.8904314145        0.4553990703        0.2530861959
H             0.0777979055        0.4603027701        0.8884372470
H             0.9339776590        0.5410851020        0.1177402187
H             0.7258474094        0.3300688547        0.3035424264
H             0.2845859102        0.6727559612        0.6809511710
H             0.7957118304        0.3684299943        0.5096495511
H             0.2134113726        0.6460067741        0.4720900107
H             0.6961562294        0.2448522618        0.4486380600
H             0.3054280892        0.7714330247        0.5464061060


