! sp for optimized crystal structure

&control
  prefix='doubl'
  pseudo_dir = './pseudo' 
  verbosity = 'high'
  calculation = 'scf'
  max_seconds = 3400
  wf_collect = .TRUE.
/

&SYSTEM
  ibrav = 0
  celldm(1) = 50.91489098
  nat = 488
  ntyp = 6
  nspin = 2
  tot_magnetization = 4.0
  ecutwfc = 35
  ecutrho = 280
  nbnd = 895
  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)
   0.506953171  -0.308729736   0.007846895
   0.506953645   0.308729117   0.007844631
  -0.210697820  -0.000004043   0.821724207

ATOMIC_POSITIONS (crystal)
Fe            0.0719841522        0.2576616501        0.1420875188
Fe            0.7423347125        0.9280187502        0.3579067511
Fe            0.9280177402        0.7423357561        0.8579137795
Fe            0.2576667270        0.0719806989        0.6420907727
Cl            0.7401583835        0.4147392339        0.3921049903
Cl            0.5852693200        0.2598311710        0.1078926401
Cl            0.2598370124        0.5852600241        0.6078937198
Cl            0.4147310622        0.7401745261        0.8921083624
O             0.7909782896        0.3317715920        0.4255955723
O             0.6682352782        0.2090127152        0.0744016870
O             0.2090243396        0.6682246862        0.5744006035
O             0.3317628851        0.7909919719        0.9255961079
O             0.7183624738        0.3827922797        0.3286130312
O             0.6172076682        0.2816325573        0.1713820184
O             0.2816256615        0.6172142335        0.6713856168
O             0.3827934828        0.7183707142        0.8286187790
O             0.7983125911        0.4650674961        0.3977789464
O             0.5349439178        0.2016689786        0.1022203674
O             0.2016763509        0.5349419539        0.6022248466
O             0.4650468389        0.7983448748        0.8977757950
O             0.6505491506        0.4775274107        0.4175711007
O             0.5224753014        0.3494348030        0.0824221782
O             0.3494480176        0.5224680487        0.5824303228
O             0.4775269030        0.6505751894        0.9175820836
O             0.4018439147        0.4289705616        0.2643341765
O             0.5710226098        0.5981550373        0.2356617572
O             0.5981524772        0.5710300395        0.7356663733
O             0.4289756270        0.4018464645        0.7643481926
O             0.3631793179        0.4471751056        0.1449429790
O             0.5528186029        0.6368259696        0.3550536637
O             0.6368202346        0.5528225075        0.8550591690
O             0.4471851839        0.3631755903        0.6449544024
N             0.1272285128        0.2260016460        0.2254110597
N             0.7739961508        0.8727705607        0.2745835999
N             0.8727715157        0.7739951613        0.7745896589
N             0.2260050351        0.1272281761        0.7254141472
N             0.0080173975        0.3948744640        0.1725254425
N             0.6051224090        0.9919840762        0.3274710154
N             0.9919848209        0.6051230411        0.8274760186
N             0.3948791800        0.0080144185        0.6725270485
N             0.0182928301        0.2880096126        0.0590776847
N             0.7119876588        0.9817106646        0.4409172805
N             0.9817081637        0.7119884097        0.9409235540
N             0.2880134939        0.0182884958        0.5590806376
N             0.1322474129        0.1195554443        0.1123322986
N             0.8804419314        0.8677531073        0.3876612437
N             0.8677527530        0.8804419941        0.8876684233
N             0.1195593859        0.1322470392        0.6123360872
N             0.9527208580        0.2548457565        0.1562547790
N             0.7451516754        0.0472824637        0.3437415265
N             0.0472790697        0.7451535058        0.8437460579
N             0.2548495870        0.9527164219        0.6562552511
N             0.1900541020        0.2654983066        0.1351229966
N             0.7344969657        0.8099510385        0.3648711825
N             0.8099476393        0.7344977962        0.8648782724
N             0.2655064318        0.1900486147        0.6351275487
N             0.8145291577        0.2530284175        0.1476607829
N             0.7469710418        0.1854725722        0.3523347474
N             0.1854700195        0.7469752802        0.8523402203
N             0.2530279028        0.8145276032        0.6476628136
N             0.2994589391        0.3124975696        0.1354359916
N             0.6874956614        0.7005481174        0.3645576131
N             0.7005438589        0.6874969726        0.8645646629
N             0.3125100635        0.2994528650        0.6354460444
C             0.1740167593        0.1376302803        0.2448674714
C             0.8623665040        0.8259816401        0.2551256462
C             0.8259828667        0.8623648574        0.7551320579
C             0.1376337332        0.1740176620        0.7448716955
C             0.1315029638        0.2900462857        0.2749215394
C             0.7099509490        0.8684965110        0.2250737679
C             0.8684969275        0.7099506976        0.7250793966
C             0.2900499757        0.1315031928        0.7749237565
C             0.0214681938        0.4362013636        0.2303896019
C             0.5637960169        0.9785312088        0.2696072107
C             0.9785339855        0.5637960932        0.7696115665
C             0.4362054145        0.0214667733        0.7303909437
C             0.9362858357        0.4659185634        0.1417465684
C             0.5340777267        0.0637161784        0.3582502798
C             0.0637170866        0.5340791644        0.8582554513
C             0.4659232430        0.9362815563        0.6417480148
C             0.9479748082        0.3734117165        0.0416555019
C             0.6265862550        0.0520292970        0.4583398846
C             0.0520260057        0.6265870678        0.9583461313
C             0.3734155560        0.9479698462        0.5416582022
C             0.0425126449        0.2269302213        0.0067020186
C             0.7730667794        0.9574915348        0.4932926015
C             0.9574879137        0.7730681897        0.9932988300
C             0.2269344627        0.0425087733        0.5067053190
C             0.1417726480        0.0805186774        0.0531118236
C             0.9194784801        0.8582283634        0.4468816936
C             0.8582271272        0.9194800893        0.9468886259
C             0.0805221686        0.1417724200        0.5531160780
C             0.1748153663        0.0439027584        0.1458468410
C             0.9560943282        0.8251839035        0.3541458252
C             0.8251842549        0.9560939488        0.8541525134
C             0.0439066678        0.1748151890        0.6458514844
C             0.2088346961        0.1465194242        0.3078656852
C             0.8534775242        0.7911620471        0.1921278536
C             0.7911652414        0.8534761128        0.6921340808
C             0.1465239800        0.2088368536        0.8078696492
C             0.1839757798        0.2405289269        0.3261651536
C             0.7594676053        0.8160219069        0.1738303124
C             0.8160245942        0.7594661448        0.6738352663
C             0.2405329462        0.1839783024        0.8261677716
C             0.9567322314        0.5356987697        0.2359352465
C             0.4642995276        0.0432672539        0.2640627613
C             0.0432705913        0.4642991172        0.7640669812
C             0.5357019172        0.9567304112        0.7359355601
C             0.9024168679        0.5534837596        0.1816261684
C             0.4465136528        0.0975834579        0.3183707456
C             0.0975853412        0.4465151476        0.8183749210
C             0.5534873280        0.9024140522        0.6816268314
C             0.9279369669        0.3652686525        0.9771112708
C             0.6347261036        0.0720672807        0.5228837661
C             0.0720632643        0.6347281921        0.0228895883
C             0.3652736513        0.9279324689        0.4771144463
C             0.9875100814        0.2753490217        0.9554755270
C             0.7246469146        0.0124939294        0.5445197321
C             0.0124894077        0.7246501491        0.0445261230
C             0.2753553819        0.9875050510        0.4554789009
C             0.1908209168        0.9786406714        0.0493454000
C             0.0213564942        0.8091795659        0.4506474184
C             0.8091805713        0.0213565671        0.9506531179
C             0.9786449260        0.1908198065        0.5493519105
C             0.2086207445        0.9558218240        0.1063536249
C             0.0441756141        0.7913785004        0.3936385371
C             0.7913802423        0.0441748316        0.8936468405
C             0.9558269784        0.2086197951        0.6063585087
C             0.0838281272        0.3888747336        0.2780863193
C             0.6111228093        0.9161714328        0.2219102152
C             0.9161733504        0.6111213699        0.7219154067
C             0.3888776496        0.0838289263        0.7780873085
C             0.9060365613        0.4573285626        0.0799571100
C             0.5426673374        0.0939673286        0.4200388292
C             0.0939648328        0.5426687930        0.9200438010
C             0.4573331071        0.9060314953        0.5799586787
C             0.1027645921        0.1298284137        0.0028793388
C             0.8701687117        0.8972382082        0.4971145888
C             0.8972359279        0.8701695862        0.9971212903
C             0.1298335902        0.1027623979        0.5028830656
C             0.1927097330        0.0506905720        0.2086649200
C             0.9493072396        0.8072896293        0.2913280799
C             0.8072902369        0.9493063993        0.7913356571
C             0.0506950709        0.1927095393        0.7086700326
C             0.0927081663        0.4456055561        0.3373433750
C             0.5543923476        0.9072887225        0.1626542697
C             0.9072923842        0.5543901777        0.6626588504
C             0.4456091614        0.0927132149        0.8373434518
C             0.0245288460        0.4755649225        0.3766593050
C             0.5244300243        0.9754635326        0.1233357419
C             0.9754708579        0.5244221611        0.6233427837
C             0.4755759223        0.0245374958        0.8766597913
C             0.0315301412        0.5295273159        0.4318481806
C             0.4704667269        0.9684607986        0.0681500594
C             0.9684692463        0.4704599170        0.5681552530
C             0.5295409087        0.0315430870        0.9318480210
C             0.1075025451        0.5532397076        0.4489013539
C             0.4467530825        0.8924856519        0.0510990082
C             0.8924876246        0.4467549986        0.5511018004
C             0.5532453581        0.1075229544        0.9488963253
C             0.1765218573        0.5223152114        0.4104486511
C             0.4776815066        0.8234707207        0.0895546507
C             0.8234696576        0.4776883346        0.5895550080
C             0.5223132409        0.1765389977        0.9104439285
C             0.1692801457        0.4689632503        0.3549809545
C             0.5310345082        0.8307141469        0.1450191009
C             0.8307126926        0.5310395922        0.6450212665
C             0.4689580111        0.1692932602        0.8549770273
C             0.8329946764        0.5436675419        0.0531621691
C             0.4563301512        0.1670100014        0.4468364540
C             0.1670070607        0.4563303712        0.9468399774
C             0.5436720577        0.8329901434        0.5531620473
C             0.8547662102        0.6184829695        0.0510188646
C             0.3815126760        0.1452370773        0.4489782258
C             0.1452344262        0.3815145051        0.9489807658
C             0.6184877876        0.8547612555        0.5510202015
C             0.7862890227        0.7008824327        0.0275781633
C             0.2991144954        0.2137151157        0.4724227136
C             0.2137123206        0.2991131090        0.9724218238
C             0.7008883255        0.7862850740        0.5275775630
C             0.6945124015        0.7104028751        0.0070207035
C             0.2895968255        0.3054886399        0.4929854953
C             0.3054878603        0.2895949967        0.9929813588
C             0.7104064946        0.6945084789        0.5070158331
C             0.6725376179        0.6357849890        0.0080231562
C             0.3642164832        0.3274632714        0.4919838869
C             0.3274618569        0.3642131133        0.9919811717
C             0.6357886720        0.6725354960        0.5080172133
C             0.7416506725        0.5525047507        0.0301283880
C             0.4474933853        0.2583506292        0.4698747205
C             0.2583492262        0.4474935460        0.9698758585
C             0.5525091233        0.7416464629        0.5301247121
C             0.1167521070        0.0733230411        0.9422423548
C             0.9266729466        0.8832528410        0.5577521402
C             0.8832505789        0.9266759867        0.0577579849
C             0.0733281334        0.1167494817        0.4422465544
C             0.2014232362        0.0418996129        0.9179645683
C             0.9581010698        0.7985761357        0.5820252060
C             0.7985745675        0.9581033548        0.0820341587
C             0.0418996822        0.2014259472        0.4179730691
C             0.2144609095        0.9874210074        0.8618082432
C             0.0125832227        0.7855413619        0.6381839102
C             0.7855404075        0.0125859172        0.1381911595
C             0.9874169698        0.2144632923        0.3618163174
C             0.1434990482        0.9631653417        0.8294506121
C             0.0368291278        0.8565037193        0.6705400916
C             0.8565001879        0.0368370738        0.1705477043
C             0.9631688098        0.1435020188        0.3294583743
C             0.0591473326        0.9931172596        0.8535716771
C             0.0068739883        0.9408596033        0.6464243048
C             0.9408560710        0.0068815205        0.1464281265
C             0.9931252540        0.0591452287        0.3535743093
C             0.0456927972        0.0482251209        0.9095101435
C             0.9517630649        0.9543129282        0.5904840772
C             0.9543082882        0.9517701542        0.0904894821
C             0.0482366173        0.0456903416        0.4095130801
C             0.2414111991        0.9628437095        0.2386113907
C             0.0371536920        0.7585845831        0.2613815618
C             0.7585880722        0.0371526334        0.7613886893
C             0.9628473464        0.2414145838        0.7386162365
C             0.1957967692        0.9470098392        0.2787218481
C             0.0529915967        0.8041959788        0.2212690544
C             0.8042014590        0.0529874298        0.7212774031
C             0.9470107917        0.1958022811        0.7787291702
C             0.2416606965        0.8665960614        0.3086579434
C             0.1334040439        0.7583290572        0.1913348178
C             0.7583376772        0.1334002286        0.6913423244
C             0.8665976574        0.2416691793        0.8086634804
C             0.3342766534        0.8011106833        0.2995193921
C             0.1988893834        0.6657132966        0.2004718972
C             0.6657215988        0.1988864171        0.7004807150
C             0.8011110083        0.3342839444        0.7995251285
C             0.3802269918        0.8159805823        0.2594308979
C             0.1840152201        0.6197654282        0.2405629932
C             0.6197718552        0.1840155998        0.7405702754
C             0.8159843290        0.3802317893        0.7594334171
C             0.3341472307        0.8959895330        0.2291084803
C             0.1040071980        0.6658489849        0.2708836544
C             0.6658518192        0.1040072672        0.7708919161
C             0.8959926202        0.3341485182        0.7291131690
C             0.9160926479        0.2927227130        0.2106890599
C             0.7072693232        0.0839127601        0.2893087966
C             0.0839057531        0.7072810191        0.7893111495
C             0.2927295797        0.9160875451        0.7106884137
C             0.8298257156        0.2916666953        0.2057540223
C             0.7083288220        0.1701783912        0.2942428060
C             0.1701701638        0.7083410613        0.7942455271
C             0.2916740231        0.8298201163        0.7057536600
C             0.8890674027        0.2310009839        0.1183126350
C             0.7690000631        0.1109349304        0.3816819167
C             0.1109324746        0.7689980190        0.8816891390
C             0.2309997348        0.8890652211        0.6183149288
C             0.8917299736        0.1878916094        0.0546597114
C             0.8121145705        0.1082689196        0.4453334113
C             0.1082711637        0.8121040602        0.9453423924
C             0.1878841740        0.8917332799        0.5546638646
C             0.2786990804        0.1897653243        0.1444025686
C             0.8102271979        0.7213054722        0.3555882431
C             0.7213020314        0.8102298093        0.8555977218
C             0.1897764312        0.2786937743        0.6444131625
C             0.3470109057        0.2187095479        0.1446993361
C             0.7812848009        0.6529936211        0.3552938652
C             0.6529916019        0.7812855684        0.8553025639
C             0.2187209554        0.3470048387        0.6447103697
C             0.2051268506        0.3399347038        0.1295168274
C             0.6600607484        0.7948781635        0.3704787923
C             0.7948752238        0.6600611873        0.8704837318
C             0.3399432143        0.2051198282        0.6295218069
C             0.1373862459        0.4375134861        0.1168575484
C             0.5624822604        0.8626209144        0.3831394084
C             0.8626165607        0.5624808095        0.8831408381
C             0.4375203261        0.1373780921        0.6168597798
C             0.4369279572        0.3312692624        0.2748017920
C             0.6687247070        0.5630649899        0.2251941692
C             0.5630792798        0.6687290762        0.7251982698
C             0.3312691623        0.4369594708        0.7748119826
C             0.4656170989        0.3295766259        0.3430452984
C             0.6704166098        0.5343773121        0.1569506147
C             0.5343869794        0.6704219559        0.6569551576
C             0.3295810205        0.4656265647        0.8430566567
C             0.4552795496        0.4306700878        0.3675356877
C             0.5693256257        0.5447070980        0.1324615307
C             0.5447105366        0.5693326720        0.6324662386
C             0.4306683384        0.4553098969        0.8675467862
C             0.4519839164        0.4700713291        0.3112496652
C             0.5299220449        0.5480118259        0.1887489370
C             0.5480034438        0.5299362722        0.6887534460
C             0.4700805631        0.4519881408        0.8112587619
H             0.2488857213        0.0875748049        0.3342738650
H             0.9124216300        0.7511100871        0.1657192266
H             0.7511146255        0.9124201454        0.6657254964
H             0.0875786669        0.2488891612        0.8342780290
H             0.1986478426        0.2740830366        0.3707342672
H             0.7259116277        0.8013500388        0.1292618516
H             0.8013541797        0.7259107593        0.6292658593
H             0.2740891772        0.1986499323        0.8707359224
H             0.9523457791        0.5850754267        0.2767655191
H             0.4149245749        0.0476512161        0.2232318122
H             0.0476573178        0.4149210057        0.7232365987
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