! sp optimized crystal structure

&control
  prefix='sext'
  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 = 5.0
  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) 
   0.986143795  -0.009020265   0.011396753
   0.016206164   1.184348241  -0.016133845
  -0.278515694  -0.026590237   0.813932297

ATOMIC_POSITIONS (crystal)
Fe           -0.0017104690        0.0011076343        0.0020094103
Cl            0.5086191183        0.5049072545        0.0149973066
N             0.1381494981        0.0967389645        0.1812796340
N             0.8593345080        0.9050204462        0.8226378535
N             0.0204973550        0.1066770101        0.8362510584
N             0.9768085859        0.8949589119        0.1670811519
N             0.8116598485        0.0935775467        0.0316626233
N             0.1856231193        0.9079527365        0.9726263096
N             0.6451457709        0.2095183383        0.0364320632
N             0.3447605111        0.7889151074        0.9531506365
O             0.4600328975        0.3893624725        0.0023000656
O             0.4057975423        0.5658873652       -0.1075310976
O             0.5197174966        0.5537501822        0.1723927673
O             0.6426158224        0.5074168182       -0.0141177529
C             0.1858064058        0.0744354498        0.3399021773
C             0.8131695510        0.9264126907        0.6635343889
C             0.2071516697        0.1897817064        0.1623319353
C             0.7905504355        0.8117759447        0.8416261667
C             0.1019731545        0.2006515855        0.8666712660
C             0.8962855373        0.8003716894        0.1370023296
C             0.9466196677        0.1014218522        0.6758106329
C             0.0524029787        0.8996803195        0.3269448955
C             0.2865081551        0.1580745234        0.4269581077
C             0.7134534041        0.8420305675        0.5764392032
C             0.3005322840        0.2296082936        0.3163913457
C             0.6984732962        0.7711896146        0.6874687137
C             0.0781962885        0.2581564678        0.7213613812
C             0.9226959559        0.7421675519        0.2821424077
C             0.9808342825        0.1968312954        0.6023494211
C             0.0204015401        0.8036744131        0.4002643705
C             0.1461445492        0.9831582609        0.4058142718
C             0.8533569293        0.0174487121        0.5971897489
C             0.1903862998        0.2368600738        0.0167881910
C             0.8075346319        0.7642748618        0.9870505202
C             0.7649517820        0.1960052714       -0.0005153352
C             0.2274902586        0.8035063914        0.9949406600
C             0.6131370021        0.1133474124        0.0935897049
C             0.3800117786        0.8863104542        0.9021217129
C             0.7171793189        0.0418150364        0.0897894873
C             0.2807228277        0.9598286567        0.9155354047
C             0.8265461610        0.2852874699        0.9342048663
C             0.1645960407        0.7126763017        0.0558577571
C             0.3587077544        0.1629902699        0.6026925982
C             0.6437127236        0.8346311083        0.4002082995
C             0.4831351194        0.0859291702        0.6550575781
C             0.5178106538        0.9096138908        0.3418342887
C             0.3905838947        0.3304318808        0.3468378989
C             0.6080359129        0.6705235242        0.6572717377
C             0.3105381442        0.4373911699        0.3490287165
C             0.6849529353        0.5635988386        0.6435746579
C             0.1407254901        0.3667140725        0.7077143379
C             0.8636011773        0.6327462710        0.2974769633
C             0.0715258313        0.4646551486        0.7674231137
C             0.9376159420        0.5360444547        0.2421951692
C             0.9100987391        0.2292100428        0.4359181491
C             0.0962797406        0.7695637069        0.5641443725
C             0.7782417374        0.2949952969        0.4263363674
C             0.2310366907        0.7110181552        0.5648621110
H             0.5861185534        0.2802038215        0.0217038333
H             0.3907068129        0.7132947193        0.9496747090
H             0.5208209684        0.1043027667        0.1297556998
H             0.4710803877        0.8948851757        0.8634811202
H             0.7302049507        0.9570332560        0.1240793675
H             0.2715626289        0.0461769823        0.8888297942
H             0.7675331430        0.3613118765        0.9333116131
H             0.2245780815        0.6372073704        0.0561168737
H             0.9351927737        0.3014467595        1.0066210778
H             0.0564217445        0.6965704886       -0.0183192042
H             0.8259661102        0.2634942498        0.8116421698
H             0.1638370316        0.7324978772        0.1783902384
H             0.1940434992        0.9759244407        0.5341714986
H             0.8065266185        0.0236940053        0.4684791712
H             0.2528585887        0.3104451765        0.0199310608
H             0.7476918076        0.6889863294        0.9832920196
H             0.2826340376        0.1435055752        0.6640689658
H             0.7210868762        0.8541184815        0.3406109152
H             0.3934790217        0.2482710090        0.6429403720
H             0.6111171556        0.7487162058        0.3618063964
H             0.4435235897        0.3345017407        0.2556690678
H             0.5604649305        0.6637964614        0.7528781212
H             0.4733521164        0.3247605426        0.4619312527
H             0.5210999184        0.6788917558        0.5464560562
H             0.1326233083        0.3767801303        0.5817910958
H             0.8705810533        0.6238954738        0.4233354753
H             0.2525052379        0.3684452447        0.7748105476
H             0.7522933833        0.6282315452        0.2296577450
H             0.8832605824        0.1561130515        0.3532417864
H             0.1203164033        0.8410544592        0.6500641997
H             0.9821194305        0.2790024515        0.3951071332
H             0.0295865740        0.7141299862        0.6046336015
H             0.4532265827        0.0002812917        0.6134304768
H             0.5451376207        0.9962614506        0.3794035672
H             0.5271396126        0.0880404135        0.7856382643
H             0.4759198796        0.9041029619        0.2110172265
H             0.5661061530        0.1094888485        0.6065294739
H             0.4339138759        0.8864850565        0.3891612674
H             0.2275787003        0.4458409582        0.2350098798
H             0.7728247041        0.5527084799        0.7523249760
H             0.3804678154        0.5091950295        0.3682587981
H             0.6147654581        0.4920374422        0.6267643837
H             0.2618629476        0.4390305189        0.4444285313
H             0.7251123712        0.5636597875        0.5413242788
H             0.9603866601        0.4688656192        0.6996256423
H             0.0480604464        0.5342216582        0.3132909139
H             0.1219606640        0.5423266972        0.7559099472
H             0.8891669567        0.4573594737        0.2534808705
H             0.0800288674        0.4582690482        0.8940498150
H             0.9313734024        0.5416389144        0.1161842240
H             0.7307957946        0.3264897468        0.3071570189
H             0.2812362484        0.6725603668        0.6780365049
H             0.8012045261        0.3658114433        0.5130771136
H             0.2105138169        0.6459240352        0.4693059887
H             0.7002150349        0.2430256436        0.4529128189
H             0.3055216430        0.7696884331        0.5443746769


