! sp for optimized crystal str.

&control
  prefix='sext'
  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 = 10.0
  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)
   0.990066413  -0.000468697  -0.011815220
  -0.329787369   0.994264889  -0.000304763
  -0.215243319  -0.405949873   1.266493039

ATOMIC_POSITIONS (crystal)
Fe            0.3562487273        0.0069350925        0.2678023513
Fe            0.6437512727        0.9930649075        0.7321976487
Cl            0.7610209747        0.9761980167        0.1395580104
Cl            0.2389790253        0.0238019833        0.8604419896
O             0.7387548108        0.9621051950        0.2157280723
O             0.2612451892        0.0378948050        0.7842719277
O             0.6700377758        0.8947925107        0.0706224733
O             0.3299622242        0.1052074893        0.9293775267
O             0.8695016776        0.9684075810        0.1327651137
O             0.1304983224        0.0315924190        0.8672348863
O             0.7656915781        0.0863912843        0.1386776497
O             0.2343084219        0.9136087157        0.8613223503
N             0.3324890317        0.9253056225        0.0177092915
N             0.6675109683        0.0746943775        0.9822907085
N             0.3649386410        0.9700278357        0.1499320122
N             0.6350613590        0.0299721643        0.8500679878
N             0.1973579945        0.0070510978        0.2634879207
N             0.8026420055        0.9929489022        0.7365120793
N             0.4117317869        0.1728121281        0.3003854088
N             0.5882682131        0.8271878719        0.6996145912
N             0.2983924358        0.8499532815        0.2717659558
N             0.7016075642        0.1500467185        0.7282340442
N             0.5147362975        0.0205295819        0.3266810749
N             0.4852637025        0.9794704181        0.6733189251
C             0.2971774718        0.2810002882        0.0944750101
C             0.7028225282        0.7189997118        0.9055249899
C             0.0790072224        0.4147465004        0.2125683897
C             0.9209927776        0.5852534996        0.7874316103
C             0.0866392487        0.2234509603        0.4261663648
C             0.9133607513        0.7765490397        0.5738336352
C             0.1746179455        0.4529640788        0.2780590463
C             0.8253820545        0.5470359212        0.7219409537
C             0.0283381593        0.3041168236        0.1702786508
C             0.9716618407        0.6958831764        0.8297213492
C             0.4163094401        0.6405230019        0.1007112958
C             0.5836905599        0.3594769981        0.8992887042
C             0.9320171016        0.4737826292        0.3996924374
C             0.0679828984        0.5262173708        0.6003075626
C             0.6378616658        0.9154137514        0.5286216517
C             0.3621383342        0.0845862486        0.4713783483
C             0.7941169743        0.6440435629        0.1057400222
C             0.2058830257        0.3559564371        0.8942599778
C             0.6250934904        0.5965295401        0.3453291951
C             0.3749065096        0.4034704599        0.6546708049
C             0.8460833564        0.4885140657        0.4338591455
C             0.1539166436        0.5114859343        0.5661408545
C             0.9586630881        0.8569894828        0.3890558151
C             0.0413369119        0.1430105172        0.6109441849
C             0.7606425793        0.2471667273        0.5549614888
C             0.2393574207        0.7528332727        0.4450385112
C             0.6199824203        0.2751480157        0.1447678965
C             0.3800175797        0.7248519843        0.8552321035
C             0.2217153883        0.3811822445        0.2990892306
C             0.7782846117        0.6188177555        0.7009107694
C             0.1096478164        0.6633884176        0.0271770110
C             0.8903521836        0.3366115824        0.9728229890
C             0.7728444488        0.5520353943        0.1312084697
C             0.2271555512        0.4479646057        0.8687915303
C             0.6676713443        0.6663893643        0.3020540250
C             0.3323286557        0.3336106357        0.6979459750
C             0.5337814727        0.6015333498        0.3762244258
C             0.4662185273        0.3984666502        0.6237755742
C             0.0753223660        0.2323930139        0.1913428301
C             0.9246776340        0.7676069861        0.8086571699
C             0.9154026720        0.3722230262        0.3481478067
C             0.0845973280        0.6277769738        0.6518521933
C             0.8984432182        0.7296784316        0.1382254328
C             0.1015567818        0.2703215684        0.8617745672
C             0.4855912531        0.6763623429        0.3640750912
C             0.5144087469        0.3236376571        0.6359249088
C             0.1849286519        0.9784470295        0.0723633778
C             0.8150713481        0.0215529705        0.9276366222
C             0.8556208209        0.5469909616        0.1909744550
C             0.1443791791        0.4530090384        0.8090255450
C             0.3727750402        0.3567286410        0.1782313643
C             0.6272249598        0.6432713590        0.8217686357
C             0.4332918545        0.9148896531        0.0463767349
C             0.5667081455        0.0851103469        0.9536232651
C             0.6212062288        0.7428791263        0.2912284901
C             0.3787937711        0.2571208737        0.7087715099
C             0.0118519259        0.1452858569        0.3430019969
C             0.9881480741        0.8547141431        0.6569980031
C             0.7437024562        0.4021688902        0.4155769782
C             0.2562975438        0.5978311098        0.5844230218
C             0.3498524946        0.6062104842        0.1606136219
C             0.6501475054        0.3937895158        0.8393863781
C             0.8132432987        0.2855220177        0.3300525269
C             0.1867567013        0.7144779823        0.6699474731
C             0.7025232379        0.9385225137        0.4654486436
C             0.2974767621        0.0614774863        0.5345513564
C             0.7917356573        0.1845317358        0.4835736921
C             0.2082643427        0.8154682642        0.5164263079
C             0.9249683519        0.8952874193        0.3169267251
C             0.0750316481        0.1047125807        0.6830732749
C             0.1745169478        0.2704221362        0.2547314144
C             0.8254830522        0.7295778638        0.7452685856
C             0.4531676457        0.9426523877        0.1288729530
C             0.5468323543        0.0573476123        0.8711270470
C             0.9597248460        0.6327256153        0.2236772024
C             0.0402751540        0.3672743847        0.7763227976
C             0.1121629424        0.6091702839        0.0942793755
C             0.8878370576        0.3908297161        0.9057206245
C             0.6147554660        0.3559334386        0.2197322228
C             0.3852445340        0.6440665614        0.7802677772
C             0.2922570935        0.9589679144        0.0808696210
C             0.7077429065        0.0410320856        0.9191303790
C             0.4119374501        0.2996945788        0.2333195842
C             0.5880625499        0.7003054212        0.7666804158
C             0.5296609210        0.7486083046        0.3223978302
C             0.4703390790        0.2513916954        0.6776021698
C             0.0636399453        0.0694733054        0.3052026890
C             0.9363600547        0.9305266946        0.6947973110
C             0.0247340397        0.9587827553        0.2934396176
C             0.9752659603        0.0412172447        0.7065603824
C            -0.0167598614        0.7243719309        0.1969563325
C             1.0167598614        0.2756280691        0.8030436675
C             0.7260556988        0.3000626061        0.3633549733
C             0.2739443012        0.6999373939        0.6366450267
C             0.2312768561        0.1955501539        0.2700045886
C             0.7687231439        0.8044498461        0.7299954114
C             0.5215541778        0.3025184953        0.2537350487
C             0.4784458222        0.6974815047        0.7462649513
C             0.1963060742        0.6858199007        0.1718931553
C             0.8036939258        0.3141800993        0.8281068447
C             0.3045571978        0.6879788220        0.1990708078
C             0.6954428022        0.3120211780        0.8009291922
C             0.6505820768        0.9904423779        0.4119442842
C             0.3494179232        0.0095576221        0.5880557158
C             0.1690509887        0.0976854893        0.2823249151
C             0.8309490113        0.9023145107        0.7176750849
C             0.6898193533        0.1000616838        0.4202115689
C             0.3101806467        0.8999383162        0.5797884311
C             0.3447415859        0.2212611369        0.2662963208
C             0.6552584141        0.7787388631        0.7337036792
C             0.4786933664        0.8294324797        0.3119021345
C             0.5213066336        0.1705675203        0.6880978655
C             0.0964851629        0.8120787699        0.2285471966
C             0.9035148371        0.1879212301        0.7714528034
C             0.3668016658        0.7905885842        0.2626908288
C             0.6331983342        0.2094114158        0.7373091712
C             0.1063051853        0.9199796740        0.2630333190
C             0.8936948147        0.0800203260        0.7369666810
C             0.5428648681        0.9406360477        0.3503972135
C             0.4571351319        0.0593639523        0.6496027865
C             0.6144567988        0.2109533969        0.3415579808
C             0.3855432012        0.7890466031        0.6584420192
C             0.1915223584        0.7842302290        0.2218598828
C             0.8084776416        0.2157697710        0.7781401172
C             0.6059960053        0.1169263261        0.3638552922
C             0.3940039947        0.8830736739        0.6361447078
C             0.5210770566        0.2266269052        0.2990347938
C             0.4789229434        0.7733730948        0.7009652062
H             0.2959642510        0.9167869454        0.9575862031
H             0.7040357490        0.0832130546        0.0424137969
H             0.3401090738        0.2346867478        0.0611499231
H             0.6598909262        0.7653132522        0.9388500769
H             0.2713920529        0.3284212449        0.0576069406
H             0.7286079471        0.6715787551        0.9423930594
H             0.2192479068        0.2227689683        0.0991465536
H             0.7807520932        0.7772310317        0.9008534464
H             0.0429838898        0.4711163040        0.1952581688
H             0.9570161102        0.5288836960        0.8047418312
H             0.1100135783        0.1790992580        0.4666115795
H             0.8899864217        0.8209007420        0.5333884205
H             0.0412843310        0.2709998032        0.4551179117
H             0.9587156690        0.7290001968        0.5448820883
H             0.1654405587        0.2801236692        0.4210270262
H             0.8345594413        0.7198763308        0.5789729738
H             0.2136280084        0.5394291078        0.3118578260
H             0.7863719916        0.4605708922        0.6881421740
H             0.9515017657        0.2730930868        0.1205388506
H             0.0484982343        0.7269069132        0.8794611494
H             0.3631385095        0.6535013063        0.0509975693
H             0.6368614905        0.3464986937        0.9490024307
H             0.4473270837        0.5774983468        0.0739250716
H             0.5526729163        0.4225016532        0.9260749284
H             0.4899408731        0.7165814820        0.1306643845
H             0.5100591269        0.2834185180        0.8693356155
H             0.0126926110        0.5412418134        0.4140838791
H             0.9873073890        0.4587581866        0.5859161208
H             0.6390967253        0.9913215021        0.5686129999
H             0.3609032747        0.0086784979        0.4313870001
H             0.6756604201        0.8753256538        0.5664119855
H             0.3243395799        0.1246743462        0.4335880145
H             0.5487102779        0.8623987912        0.4996107229
H             0.4512897221        0.1376012088        0.5003892771
H             0.7286683460        0.6497489644        0.0605383326
H             0.2713316540        0.3502510356        0.9394616674
H             0.6629371658        0.5378327928        0.3545762647
H             0.3370628342        0.4621672072        0.6454237353
H             0.8587783709        0.5674149937        0.4749094233
H             0.1412216291        0.4325850063        0.5250905767
H             0.0075064270        0.8050440273        0.3757524654
H             0.9924935730        0.1949559727        0.6242475346
H             0.8830747805        0.8098492616        0.4040178336
H             0.1169252195        0.1901507384        0.5959821664
H             0.0108928895        0.9263946868        0.4433104404
H             0.9891071105        0.0736053132        0.5566895596
H             0.7085999533        0.2907880308        0.5341770712
H             0.2914000467        0.7092119692        0.4658229288
H             0.8374296832        0.3074841676        0.6010388265
H             0.1625703168        0.6925158324        0.3989611735
H             0.7132292937        0.1926505905        0.5847663334
H             0.2867707063        0.8073494095        0.4152336666
H             0.6340641913        0.2057392576        0.1596770762
H             0.3659358087        0.7942607424        0.8403229238
H             0.6891027134        0.3133209248        0.1196730718
H             0.3108972866        0.6866790752        0.8803269282
H             0.5400074145        0.2439283000        0.0969982235
H             0.4599925855        0.7560717000        0.9030017765
H             0.2982339516        0.4110557261        0.3490709120
H             0.7017660484        0.5889442739        0.6509290880
H             0.0779501560        0.7294720944        0.0422415817
H             0.9220498440        0.2705279056        0.9577584183
H             0.0536672437        0.6045256340        0.9689997206
H             0.9463327563        0.3954743660        0.0310002794
H             0.1947860703        0.6979294491        0.0189762908
H             0.8052139297        0.3020705509        0.9810237092
H             0.6911773371        0.4847357230        0.1049296176
H             0.3088226629        0.5152642770        0.8950703824
H             0.7378774246        0.6610980796        0.2765981111
H             0.2621225754        0.3389019204        0.7234018889
H             0.4998728105        0.5464870631        0.4097821858
H             0.5001271895        0.4535129369        0.5902178142
H             0.0353478162        0.1457147788        0.1581509921
H             0.9646521838        0.8542852212        0.8418490079
H             0.9825210802        0.3608184676        0.3213083303
H             0.0174789198        0.6391815324        0.6786916697
H             0.9141417506        0.8019900978        0.1186137277
H             0.0858582494        0.1980099022        0.8813862723
H             0.4139252585        0.6808098829        0.3879867275
H             0.5860747415        0.3191901171        0.6120132725
H             0.1194403661        0.9154117365        0.0855506316
H             0.8805596339        0.0845882635        0.9144493684
H             0.1537086211        0.9795236098        0.0104920808
H             0.8462913789        0.0204763902        0.9895079192
H             0.1974184483        0.0565068868        0.1154339643
H             0.8025815517        0.9434931132        0.8845660357
H             0.8393112353        0.4763758414        0.2126363512
H             0.1606887647        0.5236241586        0.7873636488
H             0.3279276093        0.4050873621        0.2064379158
H             0.6720723907        0.5949126379        0.7935620842
H             0.4478700468        0.4155990873        0.1704057348
H             0.5521299532        0.5844009127        0.8295942652
H             0.4828759158        0.8907574906        0.0071766892
H             0.5171240842        0.1092425094        0.9928233108
H             0.6556743020        0.7990475471        0.2585938583
H             0.3443256980        0.2009524529        0.7414061417
H            -0.0065189313        0.1914997285        0.3026329402
H             1.0065189313        0.8085002715        0.6973670598
H             0.9292373865        0.0976232548        0.3492010935
H             0.0707626135        0.9023767452        0.6507989065
H             0.6754328367        0.4132393490        0.4414655976
H             0.3245671633        0.5867606510        0.5585344024
H             0.2785306958        0.5286406448        0.1286377669
H             0.7214693042        0.4713593552        0.8713622331
H             0.4041335843        0.5898923301        0.2073541700
H             0.5958664157        0.4101076699        0.7926458300
H             0.7994600184        0.2064613381        0.2884275786
H             0.2005399816        0.7935386619        0.7115724214
H             0.7906536295        0.9927630399        0.4972032035
H             0.2093463705        0.0072369601        0.5027967965
H             0.7066421340        0.8629177859        0.4297400622
H             0.2933578660        0.1370822141        0.5702599378
H             0.8423607823        0.2420523339        0.4574460568
H             0.1576392177        0.7579476661        0.5425539432
H             0.8467254802        0.1449155022        0.5066193134
H             0.1532745198        0.8550844978        0.4933806866
H             0.8746602981        0.9451793817        0.3315824952
H             0.1253397019        0.0548206183        0.6684175048
H             0.8681124963        0.8250047693        0.2650436996
H             0.1318875037        0.1749952307        0.7349563004
H             0.5239086421        0.9460233381        0.1741827233
H             0.4760913579        0.0539766619        0.8258172767
H             0.0247673166        0.6292199988        0.2705628469
H             0.9752326834        0.3707800012        0.7294371531
H             0.0263728529        0.5785274396        0.1019763461
H             0.9736271471        0.4214725604        0.8980236539
H             0.1351671426        0.5379803509        0.0746133667
H             0.8648328574        0.4620196491        0.9253866333
H             0.6969116693        0.3907960317        0.2651500231
H             0.3030883307        0.6092039683        0.7348499769
H             0.6005427859        0.4243409142        0.2031622494
H             0.3994572141        0.5756590858        0.7968377506



