! sp for optimized crystal str.

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

&SYSTEM
  ibrav = 0
  celldm(1) = 24.67793346
  nat = 284
  ntyp = 6
  nspin = 2
  tot_magnetization = 6.0
  ecutwfc = 35
  ecutrho = 280
  nbnd = 450
  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)
   0.994739500  -0.000348103   0.008754776
  -0.331145619   0.987351750   0.002213872
  -0.190256421  -0.391055892   1.252488679

ATOMIC_POSITIONS (crystal)
Fe            0.3720952696        0.0125591733        0.2738776026
Fe            0.6279047304        0.9874408267        0.7261223974
Cl            0.7762941180        0.9873034319        0.1432119799
Cl            0.2237058820        0.0126965681        0.8567880201
O             0.7500863332        0.9792937935        0.2217680353
O             0.2499136668        0.0207062065        0.7782319647
O             0.6902455797        0.9012339507        0.0765505533
O             0.3097544203        0.0987660493        0.9234494467
O             0.8855381120        0.9802103797        0.1394723181
O             0.1144618880        0.0197896203        0.8605276819
O             0.7790253884        0.0947607138        0.1349247106
O             0.2209746116        0.9052392862        0.8650752894
N             0.3468854770        0.9242303066        0.0173687224
N             0.6531145230        0.0757696934        0.9826312776
N             0.3824725003        0.9776056465        0.1510359020
N             0.6175274997        0.0223943535        0.8489640980
N             0.2197482792        0.0128088896        0.2661491891
N             0.7802517208        0.9871911104        0.7338508109
N             0.4264967750        0.1701361025        0.2944023075
N             0.5735032250        0.8298638975        0.7055976925
N             0.3157763299        0.8569787083        0.2646673075
N             0.6842236701        0.1430212917        0.7353326925
N             0.5229159425        0.0219101015        0.3246826303
N             0.4770840575        0.9780898985        0.6753173697
C             0.3559368746        0.3015115370        0.0890109177
C             0.6440631254        0.6984884630        0.9109890823
C             0.1044674327        0.4235973324        0.2126886140
C             0.8955325673        0.5764026676        0.7873113860
C             0.0907833357        0.2241000548        0.4246726155
C             0.9092166643        0.7758999452        0.5753273845
C             0.1914457962        0.4580832743        0.2813617340
C             0.8085542038        0.5419167257        0.7186382660
C             0.0613536966        0.3151290505        0.1654213081
C             0.9386463034        0.6848709495        0.8345786919
C             0.4358246719        0.6433895391        0.0932185728
C             0.5641753281        0.3566104609        0.9067814272
C             0.9392273724        0.4752997557        0.3985273446
C             0.0607726276        0.5247002443        0.6014726554
C             0.6271772133        0.9060815151        0.5260193041
C             0.3728227867        0.0939184849        0.4739806959
C             0.8238936002        0.6517577090        0.1005397564
C             0.1761063998        0.3482422910        0.8994602436
C             0.6378135728        0.6002541037        0.3440711084
C             0.3621864272        0.3997458963        0.6559288916
C             0.8523806103        0.4887713490        0.4339794257
C             0.1476193897        0.5112286510        0.5660205743
C             0.9653417428        0.8617047114        0.3882589674
C             0.0346582572        0.1382952886        0.6117410326
C             0.7531124345        0.2411151137        0.5562581147
C             0.2468875655        0.7588848863        0.4437418853
C             0.6575172588        0.2864905997        0.1506020499
C             0.3424827412        0.7135094003        0.8493979501
C             0.2371493150        0.3848699427        0.3012800438
C             0.7628506850        0.6151300573        0.6987199562
C             0.1287457158        0.6632153534        0.0211465178
C             0.8712542842        0.3367846466        0.9788534822
C             0.7987237282        0.5601822018        0.1282906473
C             0.2012762718        0.4398177982        0.8717093527
C             0.6815023594        0.6707476882        0.2995245835
C             0.3184976406        0.3292523118        0.7004754165
C             0.5434089663        0.6020964918        0.3734822091
C             0.4565910337        0.3979035082        0.6265177909
C             0.1068542048        0.2418633319        0.1854207289
C             0.8931457952        0.7581366681        0.8145792711
C             0.9251550340        0.3745571049        0.3463203803
C             0.0748449660        0.6254428951        0.6536796197
C             0.9260601849        0.7371174414        0.1336421534
C             0.0739398151        0.2628825586        0.8663578466
C             0.4937108637        0.6750312006        0.3591187729
C             0.5062891363        0.3249687994        0.6408812271
C             0.2035930133        0.9839037053        0.0761791217
C             0.7964069867        0.0160962947        0.9238208783
C             0.8754027766        0.5552204050        0.1907603999
C             0.1245972234        0.4447795950        0.8092396001
C             0.4003733518        0.3677338034        0.1790444088
C             0.5996266482        0.6322661966        0.8209555912
C             0.4465874600        0.9136782046        0.0441538625
C             0.5534125400        0.0863217954        0.9558461375
C             0.6334920507        0.7454832433        0.2865514673
C             0.3665079493        0.2545167567        0.7134485327
C             0.0270444372        0.1504029936        0.3388770785
C             0.9729555628        0.8495970064        0.6611229215
C             0.7514535840        0.4021017071        0.4159465309
C             0.2485464160        0.5978982929        0.5840534691
C             0.3675032658        0.6101067174        0.1549201582
C             0.6324967342        0.3898932826        0.8450798418
C             0.8245869007        0.2873898794        0.3287321266
C             0.1754130993        0.7126101206        0.6712678734
C             0.6979352791        0.9324419964        0.4642982693
C             0.3020647209        0.0675580036        0.5357017307
C             0.7886625856        0.1805174280        0.4845743926
C             0.2113374144        0.8194825720        0.5154256074
C             0.9400066255        0.8999118801        0.3138237670
C             0.0599933745        0.1000881199        0.6861762330
C             0.1968528924        0.2764620217        0.2526364991
C             0.8031471076        0.7235379783        0.7473635009
C             0.4681872573        0.9469760784        0.1274866410
C             0.5318127427        0.0530239216        0.8725133590
C             0.9775316293        0.6404319161        0.2237552067
C             0.0224683707        0.3595680839        0.7762447933
C             0.1326737354        0.6130032591        0.0917911257
C             0.8673262646        0.3869967409        0.9082088743
C             0.6376096019        0.3646989198        0.2212309584
C             0.3623903981        0.6353010802        0.7787690416
C             0.3094231138        0.9631482952        0.0828124946
C             0.6905768862        0.0368517048        0.9171875054
C             0.4334278061        0.3051706866        0.2321181972
C             0.5665721939        0.6948293134        0.7678818028
C             0.5393506854        0.7485422666        0.3168124447
C             0.4606493146        0.2514577334        0.6831875553
C             0.0821892626        0.0749458477        0.3038453899
C             0.9178107374        0.9250541523        0.6961546101
C             0.0432119206        0.9640099156        0.2924320158
C             0.9567880794        0.0359900844        0.7075679842
C             0.0048183111        0.7314871868        0.1947958986
C             0.9951816889        0.2685128132        0.8052041014
C             0.7363363163        0.3009745970        0.3628240007
C             0.2636636837        0.6990254030        0.6371759993
C             0.2516423127        0.2002016543        0.2681122493
C             0.7483576873        0.7997983457        0.7318877507
C             0.5410536395        0.3068156064        0.2525519706
C             0.4589463605        0.6931843936        0.7474480294
C             0.2157130579        0.6918737381        0.1671233622
C             0.7842869421        0.3081262619        0.8328766378
C             0.3221256180        0.6930857027        0.1931334003
C             0.6778743820        0.3069142973        0.8068665997
C             0.6514280196        0.9873830326        0.4107073076
C             0.3485719804        0.0126169674        0.5892926924
C             0.1897306888        0.1033917656        0.2828442568
C             0.8102693112        0.8966082344        0.7171557432
C             0.6911377734        0.0977188070        0.4201773999
C             0.3088622266        0.9022811930        0.5798226001
C             0.3633190951        0.2230278292        0.2624567206
C             0.6366809049        0.7769721708        0.7375432794
C             0.4891360251        0.8299683229        0.3064262268
C             0.5108639749        0.1700316771        0.6935737732
C             0.1165477743        0.8182406137        0.2264195457
C             0.8834522257        0.1817593863        0.7735804543
C             0.3824810987        0.7950881165        0.2558266053
C             0.6175189013        0.2049118835        0.7441733947
C             0.1268473441        0.9254326209        0.2638856380
C             0.8731526559        0.0745673791        0.7361143620
C             0.5490642220        0.9401356469        0.3478057939
C             0.4509357780        0.0598643531        0.6521942061
C             0.6259649119        0.2119469147        0.3401416606
C             0.3740350881        0.7880530853        0.6598583394
C             0.2105445780        0.7909883977        0.2166591538
C             0.7894554220        0.2090116023        0.7833408462
C             0.6129149221        0.1172571691        0.3632450263
C             0.3870850779        0.8827428309        0.6367549737
C             0.5364290852        0.2268567874        0.2955279834
C             0.4635709148        0.7731432126        0.7044720166
H             0.3079613595        0.9127504680        0.9576816089
H             0.6920386405        0.0872495320        0.0423183911
H             0.4151106291        0.2671562297        0.0647592654
H             0.5848893709        0.7328437703        0.9352407346
H             0.3405558410        0.3537089882        0.0522673213
H             0.6594441590        0.6462910118        0.9477326787
H             0.2769328322        0.2335899133        0.0790942913
H             0.7230671678        0.7664100867        0.9209057087
H             0.0693036583        0.4811448066        0.1966048266
H             0.9306963417        0.5188551934        0.8033951734
H             0.1045130171        0.1761797451        0.4655636546
H             0.8954869829        0.8238202549        0.5344363454
H             0.0431177228        0.2722828064        0.4507390538
H             0.9568822772        0.7277171936        0.5492609462
H             0.1730349992        0.2803988506        0.4240084954
H             0.8269650008        0.7196011494        0.5759915046
H             0.2245803201        0.5428349006        0.3188114997
H             0.7754196799        0.4571650994        0.6811885003
H             0.9913884658        0.2869311526        0.1128322951
H             0.0086115342        0.7130688474        0.8871677049
H             0.3853349213        0.6575451553        0.0434481635
H             0.6146650787        0.3424548447        0.9565518365
H             0.4663437297        0.5792184862        0.0663066061
H             0.5336562703        0.4207815138        0.9336933939
H             0.5086294754        0.7187846389        0.1219230201
H             0.4913705246        0.2812153611        0.8780769799
H             0.0186058245        0.5431447157        0.4125011342
H             0.9813941755        0.4568552843        0.5874988658
H             0.6246169783        0.9810260447        0.5657580199
H             0.3753830217        0.0189739553        0.4342419801
H             0.6614009480        0.8647161416        0.5645222263
H             0.3385990520        0.1352838584        0.4354777737
H             0.5405102122        0.8532005388        0.4954013561
H             0.4594897878        0.1467994612        0.5045986439
H             0.7634416314        0.6575772812        0.0530455104
H             0.2365583686        0.3424227188        0.9469544896
H             0.6771026609        0.5433379842        0.3553607837
H             0.3228973391        0.4566620158        0.6446392163
H             0.8631309579        0.5670123312        0.4756121417
H             0.1368690421        0.4329876688        0.5243878583
H             0.0139294411        0.8085922128        0.3775610380
H             0.9860705589        0.1914077872        0.6224389620
H             0.8875372106        0.8156196292        0.4025173641
H             0.1124627894        0.1843803708        0.5974826359
H             0.0135806613        0.9311381692        0.4423870829
H             0.9864193387        0.0688618308        0.5576129171
H             0.7026542329        0.2855937030        0.5354466707
H             0.2973457671        0.7144062970        0.4645533293
H             0.8267627548        0.3004900982        0.6029109648
H             0.1732372452        0.6995099018        0.3970890352
H             0.7036323915        0.1851225702        0.5858317629
H             0.2963676085        0.8148774298        0.4141682371
H             0.6718491802        0.2188008056        0.1688843872
H             0.3281508198        0.7811991944        0.8311156128
H             0.7307058556        0.3276984709        0.1289234688
H             0.2692941444        0.6723015291        0.8710765312
H             0.5847190460        0.2523377481        0.0989350400
H             0.4152809540        0.7476622519        0.9010649600
H             0.3071227951        0.4119357254        0.3538099818
H             0.6928772049        0.5880642746        0.6461900182
H             0.0974495528        0.7301840271        0.0351650477
H             0.9025504472        0.2698159729        0.9648349523
H             0.0731345690        0.6018803719        0.9650056719
H             0.9268654310        0.3981196281        0.0349943281
H             0.2121793906        0.6959924453        0.0091272376
H             0.7878206094        0.3040075547        0.9908727624
H             0.7188105030        0.4930406040        0.1015885157
H             0.2811894970        0.5069593960        0.8984114843
H             0.7540443518        0.6676279723        0.2750355407
H             0.2459556482        0.3323720277        0.7249644593
H             0.5082898518        0.5460927944        0.4076085552
H             0.4917101482        0.4539072056        0.5923914448
H             0.0722980012        0.1566662892        0.1487985027
H             0.9277019988        0.8433337108        0.8512014973
H             0.9929799758        0.3640923675        0.3184858749
H             0.0070200242        0.6359076325        0.6815141251
H             0.9445852234        0.8093823978        0.1125439442
H             0.0554147766        0.1906176022        0.8874560558
H             0.4197516411        0.6771757843        0.3819802443
H             0.5802483589        0.3228242157        0.6180197557
H             0.1421446336        0.9279340169        0.0991425069
H             0.8578553664        0.0720659831        0.9008574931
H             0.1679635501        0.9743119750        0.0124075164
H             0.8320364499        0.0256880250        0.9875924836
H             0.2178149174        0.0667335336        0.1128091570
H             0.7821850826        0.9332664664        0.8871908430
H             0.8562209242        0.4849201037        0.2141053216
H             0.1437790758        0.5150798963        0.7858946784
H             0.3379875952        0.3994118129        0.1998608633
H             0.6620124048        0.6005881871        0.8001391367
H             0.4741004288        0.4396613358        0.1848924508
H             0.5258995712        0.5603386642        0.8151075492
H             0.4949494953        0.8867119497        0.0034089700
H             0.5050505047        0.1132880503        0.9965910300
H             0.6692706854        0.8029705758        0.2536420892
H             0.3307293146        0.1970294242        0.7463579108
H             0.0170243156        0.2000375789        0.2986017476
H             0.9829756844        0.7999624211        0.7013982524
H             0.9418120510        0.1022764939        0.3406055514
H             0.0581879490        0.8977235061        0.6593944486
H             0.6822465320        0.4123862854        0.4423735683
H             0.3177534680        0.5876137146        0.5576264317
H             0.2973544723        0.5328921547        0.1242224106
H             0.7026455277        0.4671078453        0.8757775894
H             0.4193315248        0.5933890978        0.2020622329
H             0.5806684752        0.4066109022        0.7979377671
H             0.8129468519        0.2089018088        0.2867890582
H             0.1870531481        0.7910981912        0.7132109418
H             0.7834254953        0.9861637815        0.4976615174
H             0.2165745047        0.0138362185        0.5023384826
H             0.7049339366        0.8577863176        0.4283943915
H             0.2950660634        0.1422136824        0.5716056085
H             0.8414096289        0.2395249569        0.4589262699
H             0.1585903711        0.7604750431        0.5410737301
H             0.8414686883        0.1395616528        0.5075893447
H             0.1585313117        0.8604383472        0.4924106553
H             0.8882627301        0.9495636218        0.3252499762
H             0.1117372699        0.0504363782        0.6747500238
H             0.8884383517        0.8294386260        0.2616857686
H             0.1115616483        0.1705613740        0.7383142314
H             0.5389093074        0.9518787195        0.1716825237
H             0.4610906926        0.0481212805        0.8283174763
H             0.0381135065        0.6366216038        0.2723425456
H             0.9618864935        0.3633783962        0.7276574544
H             0.0483107494        0.5833936817        0.1026792521
H             0.9516892506        0.4166063183        0.8973207479
H             0.1558252835        0.5411532997        0.0733327010
H             0.8441747165        0.4588467003        0.9266672990
H             0.7141149881        0.4046408261        0.2696866290
H             0.2858850119        0.5953591739        0.7303133710
H             0.6207332566        0.4298698042        0.2004831111
H             0.3792667434        0.5701301958        0.7995168889


