! quint final geometry
&control
    prefix='quint'
    pseudo_dir = './pseudo' 
    verbosity = 'high'
    calculation = 'scf'
    max_seconds = 3500       ! 1hour - 100sec
    wf_collect = .TRUE.
 /

&SYSTEM
  ibrav = 0
  celldm(1) = 24.69494100
  nat = 188
  ntyp = 5
  nspin = 2
  tot_magnetization = 16.0
  ecutwfc = 35
  ecutrho = 280
  nbnd = 420
  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(4) = 2.37
/

&electrons
  conv_thr         = 1.0d-8
  electron_maxstep = 900
  mixing_beta      = 0.3        ! default 0.7
  startingpot       = 'atomic'
  startingwfc       = 'atomic+random'
  mixing_mode      = 'local-TF' ! plain/TF
  diagonalization  = 'david'    ! cg
 /

ATOMIC_SPECIES
   H    1.00750   h_pbe_v1.4.uspp.F.UPF
   C   12.01060   c_pbe_v1.2.uspp.F.UPF
   B   10.81350   b_pbe_v1.4.uspp.F.UPF
  Fe   55.84500   fe_pbe_v1.5.uspp.F.UPF
   N   14.00650   n_pbe_v1.2.uspp.F.UPF

K_POINTS { gamma }

CELL_PARAMETERS (alat) 
   0.982618580   0.000000000   0.000000000
   0.000000000   0.673372805   0.000000000
   0.000000000   0.000000000   1.447575007

ATOMIC_POSITIONS (crystal)
Fe            0.5000000000        0.5000000000        0.5000000000
Fe           -0.0000000000        0.5000000000        0.0000000000
Fe           -0.0000000000        0.0000000000        0.5000000000
Fe            0.5000000000       -0.0000000000       -0.0000000000
N             0.4545656664        0.7259739869        0.4661004666
N             0.0454343336        0.2740260131        0.9661004666
N             0.5454343336        0.2740260131        0.5338995334
N             0.0454343336        0.2259739869        0.4661004666
N             0.4545656664        0.7740260131        0.9661004666
N             0.9545656664        0.7259739869        0.0338995334
N             0.9545656664        0.7740260131        0.5338995334
N             0.5454343336        0.2259739869        0.0338995334
N             0.4552843087        0.7594839608        0.3953757252
N             0.0447156913        0.2405160392        0.8953757252
N             0.5447156913        0.2405160392        0.6046242748
N             0.0447156913        0.2594839608        0.3953757252
N             0.4552843087        0.7405160392        0.8953757252
N             0.9552843087        0.7594839608        0.1046242748
N             0.9552843087        0.7405160392        0.6046242748
N             0.5447156913        0.2594839608        0.1046242748
N             0.3856392453        0.9579397015        0.4497172927
N             0.1143607547        0.0420602985        0.9497172927
N             0.6143607547        0.0420602985        0.5502827073
N             0.1143607547        0.4579397015        0.4497172927
N             0.3856392453        0.5420602985        0.9497172927
N             0.8856392453        0.9579397015        0.0502827073
N             0.8856392453        0.5420602985        0.5502827073
N             0.6143607547        0.4579397015        0.0502827073
N             0.6266653413        0.5190679875        0.4226533668
N             0.8733346587        0.4809320125        0.9226533668
N             0.3733346587        0.4809320125        0.5773466332
N             0.8733346587        0.0190679875        0.4226533668
N             0.6266653413        0.9809320125        0.9226533668
N             0.1266653413        0.5190679875        0.0773466332
N             0.1266653413        0.9809320125        0.5773466332
N             0.3733346587        0.0190679875        0.0773466332
N             0.6056163287        0.5912402370        0.3600267169
N             0.8943836713        0.4087597630        0.8600267169
N             0.3943836713        0.4087597630        0.6399732831
N             0.8943836713        0.0912402370        0.3600267169
N             0.6056163287        0.9087597630        0.8600267169
N             0.1056163287        0.5912402370        0.1399732831
N             0.1056163287        0.9087597630        0.6399732831
N             0.3943836713        0.0912402370        0.1399732831
N             0.7725141457        0.5276691310        0.3569676970
N             0.7274858543        0.4723308690        0.8569676970
N             0.2274858543        0.4723308690        0.6430323030
N             0.7274858543        0.0276691310        0.3569676970
N             0.7725141457        0.9723308690        0.8569676970
N             0.2725141457        0.5276691310        0.1430323030
N             0.2725141457        0.9723308690        0.6430323030
N             0.2274858543        0.0276691310        0.1430323030
N             0.4107039023        0.4205383520        0.4078857655
N             0.0892960977        0.5794616480        0.9078857655
N             0.5892960977        0.5794616480        0.5921142345
N             0.0892960977        0.9205383520        0.4078857655
N             0.4107039023        0.0794616480        0.9078857655
N             0.9107039023        0.4205383520        0.0921142345
N             0.9107039023        0.0794616480        0.5921142345
N             0.5892960977        0.9205383520        0.0921142345
N             0.4226774158        0.4991401173        0.3457565391
N             0.0773225842        0.5008598827        0.8457565391
N             0.5773225842        0.5008598827        0.6542434609
N             0.0773225842        0.9991401173        0.3457565391
N             0.4226774158        0.0008598827        0.8457565391
N             0.9226774158        0.4991401173        0.1542434609
N             0.9226774158        0.0008598827        0.6542434609
N             0.5773225842        0.9991401173        0.1542434609
N             0.3248816244        0.2987291555        0.3211578865
N             0.1751183756        0.7012708445        0.8211578865
N             0.6751183756        0.7012708445        0.6788421135
N             0.1751183756        0.7987291555        0.3211578865
N             0.3248816244        0.2012708445        0.8211578865
N             0.8248816244        0.2987291555        0.1788421135
N             0.8248816244        0.2012708445        0.6788421135
N             0.6751183756        0.7987291555        0.1788421135
C             0.4125939946        0.8479838265        0.4965013248
C             0.0874060054        0.1520161735        0.9965013248
C             0.5874060054        0.1520161735        0.5034986752
C             0.0874060054        0.3479838265        0.4965013248
C             0.4125939946        0.6520161735        0.9965013248
C             0.9125939946        0.8479838265        0.0034986752
C             0.9125939946        0.6520161735        0.5034986752
C             0.5874060054        0.3479838265        0.0034986752
C             0.4135388169        0.8985811798        0.3873512927
C             0.0864611831        0.1014188202        0.8873512927
C             0.5864611831        0.1014188202        0.6126487073
C             0.0864611831        0.3985811798        0.3873512927
C             0.4135388169        0.6014188202        0.8873512927
C             0.9135388169        0.8985811798        0.1126487073
C             0.9135388169        0.6014188202        0.6126487073
C             0.5864611831        0.3985811798        0.1126487073
C             0.7271837121        0.4824444656        0.4182553362
C             0.7728162879        0.5175555344        0.9182553362
C             0.2728162879        0.5175555344        0.5817446638
C             0.7728162879        0.9824444656        0.4182553362
C             0.7271837121        0.0175555344        0.9182553362
C             0.2271837121        0.4824444656        0.0817446638
C             0.2271837121        0.0175555344        0.5817446638
C             0.2728162879        0.9824444656        0.0817446638
C             0.6941418679        0.5948165424        0.3219308744
C             0.8058581321        0.4051834576        0.8219308744
C             0.3058581321        0.4051834576        0.6780691256
C             0.8058581321        0.0948165424        0.3219308744
C             0.6941418679        0.9051834576        0.8219308744
C             0.1941418679        0.5948165424        0.1780691256
C             0.1941418679        0.9051834576        0.6780691256
C             0.3058581321        0.0948165424        0.1780691256
C             0.3516279852        0.3014780073        0.3905370229
C             0.1483720148        0.6985219927        0.8905370229
C             0.6483720148        0.6985219927        0.6094629771
C             0.1483720148        0.8014780073        0.3905370229
C             0.3516279852        0.1985219927        0.8905370229
C             0.8516279852        0.3014780073        0.1094629771
C             0.8516279852        0.1985219927        0.6094629771
C             0.6483720148        0.8014780073        0.1094629771
C             0.3707527132        0.4236098859        0.2950291049
C             0.1292472868        0.5763901141        0.7950291049
C             0.6292472868        0.5763901141        0.7049708951
C             0.1292472868        0.9236098859        0.2950291049
C             0.3707527132        0.0763901141        0.7950291049
C             0.8707527132        0.4236098859        0.2049708951
C             0.8707527132        0.0763901141        0.7049708951
C             0.6292472868        0.9236098859        0.2049708951
B             0.4933349869        0.6410957304        0.3409828262
B             0.0066650131        0.3589042696        0.8409828262
B             0.5066650131        0.3589042696        0.6590171738
B             0.0066650131        0.1410957304        0.3409828262
B             0.4933349869        0.8589042696        0.8409828262
B             0.9933349869        0.6410957304        0.1590171738
B             0.9933349869        0.8589042696        0.6590171738
B             0.5066650131        0.1410957304        0.1590171738
H             0.4019779363        0.8562352224        0.5535219191
H             0.0980220637        0.1437647776        0.0535219191
H             0.5980220637        0.1437647776        0.4464780809
H             0.0980220637        0.3562352224        0.5535219191
H             0.4019779363        0.6437647776        0.0535219191
H             0.9019779363        0.8562352224        0.9464780809
H             0.9019779363        0.6437647776        0.4464780809
H             0.5980220637        0.3562352224        0.9464780809
H             0.4038088801        0.9524796581        0.3359602349
H             0.0961911199        0.0475203419        0.8359602349
H             0.5961911199        0.0475203419        0.6640397651
H             0.0961911199        0.4524796581        0.3359602349
H             0.4038088801        0.5475203419        0.8359602349
H             0.9038088801        0.9524796581        0.1640397651
H             0.9038088801        0.5475203419        0.6640397651
H             0.5961911199        0.4524796581        0.1640397651
H             0.7679620916        0.4256907662        0.4613182613
H             0.7320379084        0.5743092338        0.9613182613
H             0.2320379084        0.5743092338        0.5386817387
H             0.7320379084        0.9256907662        0.4613182613
H             0.7679620916        0.0743092338        0.9613182613
H             0.2679620916        0.4256907662        0.0386817387
H             0.2679620916        0.0743092338        0.5386817387
H             0.2320379084        0.9256907662        0.0386817387
H             0.6987192783        0.6477551925        0.2695784151
H             0.8012807217        0.3522448075        0.7695784151
H             0.3012807217        0.3522448075        0.7304215849
H             0.8012807217        0.1477551925        0.2695784151
H             0.6987192783        0.8522448075        0.7695784151
H             0.1987192783        0.6477551925        0.2304215849
H             0.1987192783        0.8522448075        0.7304215849
H             0.3012807217        0.1477551925        0.2304215849
H             0.3311438966        0.2131434998        0.4284739438
H             0.1688561034        0.7868565002        0.9284739438
H             0.6688561034        0.7868565002        0.5715260562
H             0.1688561034        0.7131434998        0.4284739438
H             0.3311438966        0.2868565002        0.9284739438
H             0.8311438966        0.2131434998        0.0715260562
H             0.8311438966        0.2868565002        0.5715260562
H             0.6688561034        0.7131434998        0.0715260562
H             0.3668769891        0.4617589767        0.2400855644
H             0.1331230109        0.5382410233        0.7400855644
H             0.6331230109        0.5382410233        0.7599144356
H             0.1331230109        0.9617589767        0.2400855644
H             0.3668769891        0.0382410233        0.7400855644
H             0.8668769891        0.4617589767        0.2599144356
H             0.8668769891        0.0382410233        0.7599144356
H             0.6331230109        0.9617589767        0.2599144356
H             0.4907933259        0.6932383652        0.2821818134
H             0.0092066741        0.3067616348        0.7821818134
H             0.5092066741        0.3067616348        0.7178181866
H             0.0092066741        0.1932383652        0.2821818134
H             0.4907933259        0.8067616348        0.7821818134
H             0.9907933259        0.6932383652        0.2178181866
H             0.9907933259        0.8067616348        0.7178181866
H             0.5092066741        0.1932383652        0.2178181866


