! -----------------------------------------------------
! initial parameters - the lowest en. str. found during
! the second optimization, quint.out_2; originally 
! started from the exptl crystal structure T=353K
! CCDC code: BAXFIS01
! from rat2017:solvatomorphism_structural_sco
! CrysEngComm. 2017, 19, 3271
! 10.1039/c7ce00741h
! prepared with cif2cell
! -----------------------------------------------------
! Pseudopotentials obtained from http://www.physics.rutgers.edu/gbrv/all_pbe_UPF_v1.5.tar.gz
! (pro:/net/archive/groups/plggqcmr/pseudo/pbe_UPF_v1.5)
! -----------------------------------------------------
 &control
    prefix='quint'
    pseudo_dir = './pseudo' 
    verbosity = 'high'
    calculation = 'vc-relax'
    forc_conv_thr = 4.0e-4     ! in Ry/bohr; 2e-4 hartree/bohr
    etot_conv_thr = 2.0e-6     ! in Ry; 1e-6 hartree
    nstep         = 150        ! number of steps for geoopt
    max_seconds = 258000       ! 3days - 1200 sec
    wf_collect = .TRUE.
 /

&SYSTEM
  ibrav = 0
  A =   13.06800
  nat = 188
  ntyp = 5
  nspin = 2
  tot_magnetization = 16.0
  ecutwfc = 70
  ecutrho = 560
  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) = 2.65  ! 2.65 eV for Fe(II), vela2020:thermal_spin_crossover
/

&electrons
  conv_thr         = 1.0d-7
  electron_maxstep = 900
  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
   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)
   1.004345573   0.000000000   0.000000000
   0.000000000   0.685014746   0.000000000
   0.000000000   0.000000000   1.479845426

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             0.4544746547        0.7203322757        0.4656270490
N             0.0455253453        0.2796677243        0.9656270490
N             0.5455253453        0.2796677243        0.5343729510
N             0.0455253453        0.2203322757        0.4656270490
N             0.4544746547        0.7796677243        0.9656270490
N             0.9544746547        0.7203322757        0.0343729510
N             0.9544746547        0.7796677243        0.5343729510
N             0.5455253453        0.2203322757        0.0343729510
N             0.4561718835        0.7524936817        0.3961580764
N             0.0438281165        0.2475063183        0.8961580764
N             0.5438281165        0.2475063183        0.6038419236
N             0.0438281165        0.2524936817        0.3961580764
N             0.4561718835        0.7475063183        0.8961580764
N             0.9561718835        0.7524936817        0.1038419236
N             0.9561718835        0.7475063183        0.6038419236
N             0.5438281165        0.2524936817        0.1038419236
N             0.3910367684        0.9504760009        0.4490668704
N             0.1089632316        0.0495239991        0.9490668704
N             0.6089632316        0.0495239991        0.5509331296
N             0.1089632316        0.4504760009        0.4490668704
N             0.3910367684        0.5495239991        0.9490668704
N             0.8910367684        0.9504760009        0.0509331296
N             0.8910367684        0.5495239991        0.5509331296
N             0.6089632316        0.4504760009        0.0509331296
N             0.6232757702        0.5208938463        0.4237847292
N             0.8767242298        0.4791061537        0.9237847292
N             0.3767242298        0.4791061537        0.5762152708
N             0.8767242298        0.0208938463        0.4237847292
N             0.6232757702        0.9791061537        0.9237847292
N             0.1232757702        0.5208938463        0.0762152708
N             0.1232757702        0.9791061537        0.5762152708
N             0.3767242298        0.0208938463        0.0762152708
N             0.6026064912        0.5871980687        0.3613199451
N             0.8973935088        0.4128019313        0.8613199451
N             0.3973935088        0.4128019313        0.6386800549
N             0.8973935088        0.0871980687        0.3613199451
N             0.6026064912        0.9128019313        0.8613199451
N             0.1026064912        0.5871980687        0.1386800549
N             0.1026064912        0.9128019313        0.6386800549
N             0.3973935088        0.0871980687        0.1386800549
N             0.7664748950        0.5274947525        0.3600297728
N             0.7335251050        0.4725052475        0.8600297728
N             0.2335251050        0.4725052475        0.6399702272
N             0.7335251050        0.0274947525        0.3600297728
N             0.7664748950        0.9725052475        0.8600297728
N             0.2664748950        0.5274947525        0.1399702272
N             0.2664748950        0.9725052475        0.6399702272
N             0.2335251050        0.0274947525        0.1399702272
N             0.4126486359        0.4201263956        0.4086627365
N             0.0873513641        0.5798736044        0.9086627365
N             0.5873513641        0.5798736044        0.5913372635
N             0.0873513641        0.9201263956        0.4086627365
N             0.4126486359        0.0798736044        0.9086627365
N             0.9126486359        0.4201263956        0.0913372635
N             0.9126486359        0.0798736044        0.5913372635
N             0.5873513641        0.9201263956        0.0913372635
N             0.4238477210        0.4963880075        0.3474078032
N             0.0761522790        0.5036119925        0.8474078032
N             0.5761522790        0.5036119925        0.6525921968
N             0.0761522790        0.9963880075        0.3474078032
N             0.4238477210        0.0036119925        0.8474078032
N             0.9238477210        0.4963880075        0.1525921968
N             0.9238477210        0.0036119925        0.6525921968
N             0.5761522790        0.9963880075        0.1525921968
N             0.3241071024        0.3026519805        0.3251460456
N             0.1758928976        0.6973480195        0.8251460456
N             0.6758928976        0.6973480195        0.6748539544
N             0.1758928976        0.8026519805        0.3251460456
N             0.3241071024        0.1973480195        0.8251460456
N             0.8241071024        0.3026519805        0.1748539544
N             0.8241071024        0.1973480195        0.6748539544
N             0.6758928976        0.8026519805        0.1748539544
C             0.4152985334        0.8420160005        0.4948970286
C             0.0847014666        0.1579839995        0.9948970286
C             0.5847014666        0.1579839995        0.5051029714
C             0.0847014666        0.3420160005        0.4948970286
C             0.4152985334        0.6579839995        0.9948970286
C             0.9152985334        0.8420160005        0.0051029714
C             0.9152985334        0.6579839995        0.5051029714
C             0.5847014666        0.3420160005        0.0051029714
C             0.4178748927        0.8907007794        0.3883370251
C             0.0821251073        0.1092992206        0.8883370251
C             0.5821251073        0.1092992206        0.6116629749
C             0.0821251073        0.3907007794        0.3883370251
C             0.4178748927        0.6092992206        0.8883370251
C             0.9178748927        0.8907007794        0.1116629749
C             0.9178748927        0.6092992206        0.6116629749
C             0.5821251073        0.3907007794        0.1116629749
C             0.7218950388        0.4869470405        0.4203327340
C             0.7781049612        0.5130529595        0.9203327340
C             0.2781049612        0.5130529595        0.5796672660
C             0.7781049612        0.9869470405        0.4203327340
C             0.7218950388        0.0130529595        0.9203327340
C             0.2218950388        0.4869470405        0.0796672660
C             0.2218950388        0.0130529595        0.5796672660
C             0.2781049612        0.9869470405        0.0796672660
C             0.6896094641        0.5897275727        0.3245696005
C             0.8103905359        0.4102724273        0.8245696005
C             0.3103905359        0.4102724273        0.6754303995
C             0.8103905359        0.0897275727        0.3245696005
C             0.6896094641        0.9102724273        0.8245696005
C             0.1896094641        0.5897275727        0.1754303995
C             0.1896094641        0.9102724273        0.6754303995
C             0.3103905359        0.0897275727        0.1754303995
C             0.3522583190        0.3056003123        0.3925424487
C             0.1477416810        0.6943996877        0.8925424487
C             0.6477416810        0.6943996877        0.6074575513
C             0.1477416810        0.8056003123        0.3925424487
C             0.3522583190        0.1943996877        0.8925424487
C             0.8522583190        0.3056003123        0.1074575513
C             0.8522583190        0.1943996877        0.6074575513
C             0.6477416810        0.8056003123        0.1074575513
C             0.3700877777        0.4235214459        0.2987827431
C             0.1299122223        0.5764785541        0.7987827431
C             0.6299122223        0.5764785541        0.7012172569
C             0.1299122223        0.9235214459        0.2987827431
C             0.3700877777        0.0764785541        0.7987827431
C             0.8700877777        0.4235214459        0.2012172569
C             0.8700877777        0.0764785541        0.7012172569
C             0.6299122223        0.9235214459        0.2012172569
B             0.4929564397        0.6355010120        0.3427768402
B             0.0070435603        0.3644989880        0.8427768402
B             0.5070435603        0.3644989880        0.6572231598
B             0.0070435603        0.1355010120        0.3427768402
B             0.4929564397        0.8644989880        0.8427768402
B             0.9929564397        0.6355010120        0.1572231598
B             0.9929564397        0.8644989880        0.6572231598
B             0.5070435603        0.1355010120        0.1572231598
H             0.4049070792        0.8512571580        0.5504683404
H             0.0950929208        0.1487428420        0.0504683404
H             0.5950929208        0.1487428420        0.4495316596
H             0.0950929208        0.3512571580        0.5504683404
H             0.4049070792        0.6487428420        0.0504683404
H             0.9049070792        0.8512571580        0.9495316596
H             0.9049070792        0.6487428420        0.4495316596
H             0.5950929208        0.3512571580        0.9495316596
H             0.4102228365        0.9447099946        0.3383131393
H             0.0897771635        0.0552900054        0.8383131393
H             0.5897771635        0.0552900054        0.6616868607
H             0.0897771635        0.4447099946        0.3383131393
H             0.4102228365        0.5552900054        0.8383131393
H             0.9102228365        0.9447099946        0.1616868607
H             0.9102228365        0.5552900054        0.6616868607
H             0.5897771635        0.4447099946        0.1616868607
H             0.7612127443        0.4339985844        0.4632607567
H             0.7387872557        0.5660014156        0.9632607567
H             0.2387872557        0.5660014156        0.5367392433
H             0.7387872557        0.9339985844        0.4632607567
H             0.7612127443        0.0660014156        0.9632607567
H             0.2612127443        0.4339985844        0.0367392433
H             0.2612127443        0.0660014156        0.5367392433
H             0.2387872557        0.9339985844        0.0367392433
H             0.6948876080        0.6376186378        0.2727600964
H             0.8051123920        0.3623813622        0.7727600964
H             0.3051123920        0.3623813622        0.7272399036
H             0.8051123920        0.1376186378        0.2727600964
H             0.6948876080        0.8623813622        0.7727600964
H             0.1948876080        0.6376186378        0.2272399036
H             0.1948876080        0.8623813622        0.7272399036
H             0.3051123920        0.1376186378        0.2272399036
H             0.3304118262        0.2219361611        0.4304090609
H             0.1695881738        0.7780638389        0.9304090609
H             0.6695881738        0.7780638389        0.5695909391
H             0.1695881738        0.7219361611        0.4304090609
H             0.3304118262        0.2780638389        0.9304090609
H             0.8304118262        0.2219361611        0.0695909391
H             0.8304118262        0.2780638389        0.5695909391
H             0.6695881738        0.7219361611        0.0695909391
H             0.3649057323        0.4597670909        0.2450826016
H             0.1350942677        0.5402329091        0.7450826016
H             0.6350942677        0.5402329091        0.7549173984
H             0.1350942677        0.9597670909        0.2450826016
H             0.3649057323        0.0402329091        0.7450826016
H             0.8649057323        0.4597670909        0.2549173984
H             0.8649057323        0.0402329091        0.7549173984
H             0.6350942677        0.9597670909        0.2549173984
H             0.4906183832        0.6860002315        0.2853196988
H             0.0093816168        0.3139997685        0.7853196988
H             0.5093816168        0.3139997685        0.7146803012
H             0.0093816168        0.1860002315        0.2853196988
H             0.4906183832        0.8139997685        0.7853196988
H             0.9906183832        0.6860002315        0.2146803012
H             0.9906183832        0.8139997685        0.7146803012
H             0.5093816168        0.1860002315        0.2146803012
