! initial atomic coordinates from PTHFF.cif, added H atoms
! (see description in ../../../preparing/README.txt)

&control
  restart_mode='restart'
  prefix='quint'
  pseudo_dir = './pseudo' 
  verbosity = 'high'
  calculation = 'vc-relax'
  forc_conv_thr = 2.0e-4     ! in Ry/bohr; 1e-4 hartree/bohr
  etot_conv_thr = 2.0e-6     ! in Ry; 1e-6 hartree
  nstep         = 600        ! number of steps for geoopt
  max_seconds = 3500 ! 42700
  wf_collect = .TRUE.
/

&SYSTEM
  ibrav = 0
  A =   11.03900
  nat = 103
  ntyp = 5
  nspin = 2
  tot_magnetization = 4.0
  ecutwfc = 70
  ecutrho = 560
  nbnd = 180
  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) = 2.65  ! 2.65 eV for Fe(II), vela2020:thermal_spin_crossover
/

&electrons
  conv_thr         = 1.0d-8
  electron_maxstep = 500
  mixing_beta      = 0.3        ! default 0.7
  startingpot       = 'atomic'
  startingwfc       = 'atomic+random'
  mixing_mode      = 'local-TF' ! plain/TF
  diagonalization  = 'david'    ! cg
 /

&ions
  ion_dynamics='bfgs'
/

&cell
  cell_dynamics='bfgs'
  press_conv_thr =  5.00000e-01
/

ATOMIC_SPECIES
 Fe   55.84500   fe_pbe_v1.5.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}
  1.000000000000000   0.000000000000000   0.000000000000000 
 -0.235858688701279   1.036461126666011   0.000000000000000 
 -0.360882713398298  -0.294814558809356   0.726732295069540 

ATOMIC_POSITIONS {crystal}
     O      0.7767799828393      0.8990500128079      0.9559700218596
     C      0.9792099835464      0.7780899633775      0.7300799520841
     C      0.8995800396612      0.8128999877085      0.5990500498634
     C      0.8605000319929      0.9199599958823      0.6185600522092
     C      0.7702100008923      0.9504399817838      0.4831100251256
     C      0.8460599570568      0.7265899751995      0.4257900054554
     C      0.8830999702788      0.7677299448707      0.3190999583180
     C      0.8246200206302      0.6879599803865      0.1542999780513
     C      0.7275200135602      0.5660200362887      0.0949800575548
     C      0.6915799948022      0.5237600181758      0.2007200146837
     C      0.7510199770032      0.6028399981652      0.3655100228694
     C      0.5754999832307      0.8532000247625      0.9905999425820
     C      0.5216999702528      0.8162000347244      0.8085999925121
     C      0.6590999908423      0.8134999819377      0.7974999446011
     C      0.7237000420746      0.9497000037357      0.0621000120030
     N      0.8982799322910      0.0086899469625      0.7673999662827
     C      0.7540799956617      0.0577500542164      0.5535600344269
     C      0.8328900139731      0.0929300206724      0.7316700003850
     C      0.8364700513640      0.1950400273070      0.8481800541978
     C      0.7585999854067      0.2752600048716      0.7813699790794
     C      0.6099100036214      0.2352099834586      0.7098099525219
     C      0.5367300226312      0.3096099946368      0.6476700521953
     C      0.6115300278519      0.4255300160937      0.6559400235443
     C      0.7593600308044      0.4663299508440      0.7255599817609
     C      0.8327200006561      0.3912399814327      0.7877800326879
     N      0.9826000120361      0.1665699781633      0.1062900420420
     C      0.9024900172224      0.2258800499886      0.0207900435815
     C      0.8890900253437      0.3220399847758      0.1343700507212
     C      0.9623800033651      0.3198900015618      0.2888000640503
     N      0.0173999879639      0.8334300218367      0.8937099579580
     C      0.0975099827776      0.7741199500114      0.9792099564185
     C      0.1109099746563      0.6779600152242      0.8656299492788
     C      0.0376199966349      0.6801099984382      0.7111999359497
     N      0.1017200677090      0.9913100530375      0.2326000337173
     C      0.2459200043383      0.9422499457836      0.4464399655731
     C      0.1671099860269      0.9070699793276      0.2683299996150
     C      0.1635299486360      0.8049599726930      0.1518199458022
     C      0.2414000145933      0.7247399951284      0.2186300209206
     C      0.3900899963786      0.7647900165414      0.2901900474781
     C      0.4632699773688      0.6903900053632      0.3523299478047
     C      0.3884699721481      0.5744699839063      0.3440599764557
     C      0.2406399691956      0.5336700491560      0.2744400182391
     C      0.1672799993439      0.6087600185673      0.2122199673121
     C      0.2762999579254      0.0502999962643      0.9378999879970
    Fe      0.0000000000000      0.0000000000000      0.0000000000000
     O      0.2232200171607      0.1009499871921      0.0440299781404
     C      0.0207900164536      0.2219100366225      0.2699200479159
     C      0.1004199603388      0.1871000122915      0.4009499501366
     C      0.1394999680071      0.0800400041177      0.3814399477908
     C      0.2297899991077      0.0495600182162      0.5168899748744
     C      0.1539400429432      0.2734100248005      0.5742099945446
     C      0.1169000297212      0.2322700551293      0.6809000416820
     C      0.1753799793698      0.3120400196135      0.8457000219487
     C      0.2724799864398      0.4339799637113      0.9050199424452
     C      0.3084200051978      0.4762399818242      0.7992799853163
     C      0.2489800229968      0.3971600018348      0.6344899771306
     C      0.4245000167693      0.1467999752375      0.0094000574180
     C      0.4783000297472      0.1837999652756      0.1914000074879
     C      0.3409000091577      0.1865000180623      0.2025000553989
     H      0.4868439055878      0.1025015546738      0.9678708278676
     H      0.4152840945662      0.2243059137474      0.9666288051904
     H      0.5174082729399      0.1137553333094      0.2327579665487
     H      0.5653420112691      0.2755719394474      0.2583759931024
     H      0.3354491655831      0.2803121629401      0.2250353377906
     H      0.3363071607283      0.1549497765031      0.2994320474137
     H      0.2802086341892      0.9590309448655      0.9417300149722
     H      0.2052322127185      0.0387621526291      0.8103367550535
     H      0.6636928392717      0.8450502234969      0.7005679525863
     H      0.6645508344169      0.7196878370599      0.7749646622094
     H      0.4346579887309      0.7244280605526      0.7416240068976
     H      0.4825917270601      0.8862446666906      0.7672420334513
     H      0.5053441259880      0.8923345646183      0.0222407320518
     H      0.5769039163952      0.7705301181435      0.0234827547290
     H      0.7947677872815      0.9612378473709      0.1896632449465
     H      0.7197913658108      0.0409690551345      0.0582699850278
     H      0.4412144734093      0.5208895187535      0.3888349936910
     H      0.5698032938678      0.7201678104448      0.4030519401412
     H      0.4502137619962      0.8555140342233      0.2978064735745
     H      0.1818643252025      0.4430355141734      0.2683580460925
     H      0.0512905428930      0.5762224360710      0.1583555229791
     H      0.9487094571070      0.4237775639290      0.8416444770209
     H      0.8181356747975      0.5569644858266      0.7316419539075
     H      0.5541091130463      0.4841882875840      0.6078175033988
     H      0.4206090009400      0.2771757182780      0.5923764840169
     H      0.5497862380038      0.1444859657767      0.7021935264255
     H      0.9585350088505      0.8631826214309      0.3642365881373
     H      0.8548181935446      0.7209300544506      0.0717421174121
     H      0.6800534058052      0.5041439913474      0.9652750709340
     H      0.6163548960884      0.4280792583582      0.1548402155346
     H      0.7230775191149      0.5677873218468      0.4482067447353
     H      0.2769224808851      0.4322126781532      0.5517932552647
     H      0.3836451039116      0.5719207416418      0.8451597844654
     H      0.3199465941948      0.4958560086526      0.0347249290660
     H      0.1451818064554      0.2790699455494      0.9282578825879
     H      0.0414649911495      0.1368173785691      0.6357634118627
     H      0.9671984358209      0.3852629933595      0.3955615362173
     H      0.8282205391924      0.3790407181025      0.0878758467371
     H      0.2815314036056      0.0940608257606      0.6520878329621
     H      0.3033239366084      0.8849561711561      0.4987622275936
     H      0.6901802406714      0.0994205377211      0.4746788800189
     H      0.7300588383426      0.8903713625765      0.3544699320948
     H      0.0179500694613      0.6256562225497      0.5886039211580
     H      0.1717794608076      0.6209592818975      0.9121241532629


