! singl final geometry

&control
    prefix='singl'
    pseudo_dir = './pseudo'
    verbosity = 'high'
    calculation = 'scf'
    max_seconds = 3500 ! 1h - 100sec
    wf_collect = .TRUE.
 /

&SYSTEM
  ibrav = 0
  celldm(1) = 25.19609636
  nat   = 188
  ntyp  = 5
  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 = 400
  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)
   0.995213241   0.000002965  -0.000000045
   0.000001962   0.656414228   0.000000063
  -0.000000038   0.000000142   1.318766471

ATOMIC_POSITIONS (crystal)
C             0.4146095979        0.8273492982        0.5054329888
C             0.9146090740        0.6726514449        0.4945634442
C             0.5853939823        0.3273486907        0.9945635914
C             0.0853934007        0.1726508106        0.0054333164
C             0.5853933621        0.1726506859        0.4945641575
C             0.0853939000        0.3273485593        0.5054336630
C             0.4146090495        0.6726514475        0.0054339184
C             0.9146095477        0.8273492422        0.9945641856
H             0.4043017910        0.8316619904        0.5668156508
H             0.9042998307        0.6683407727        0.4331803440
H             0.5957030192        0.3316593213        0.9331804972
H             0.0957012001        0.1683383108        0.0668157296
H             0.5957011653        0.1683379651        0.4331815197
H             0.0957031459        0.3316591935        0.5668167855
H             0.4043000557        0.6683408764        0.0668168695
H             0.9043017171        0.8316618037        0.9331816264
C             0.4142960891        0.8883457919        0.3889943899
C             0.9142975551        0.6116526393        0.6110007717
C             0.5857052729        0.3883455983        0.1109997596
C             0.0857067074        0.1116538929        0.8889944766
C             0.5857068809        0.1116541115        0.6110028535
C             0.0857053181        0.3883473227        0.3889964374
C             0.4142976090        0.6116539662        0.8889973273
C             0.9142962748        0.8883455614        0.1110026106
H             0.4047948125        0.9475281256        0.3350328337
H             0.9047968916        0.5524685581        0.6649629150
H             0.5952064263        0.4475320866        0.1649633788
H             0.0952078527        0.0524717710        0.8350331107
H             0.5952080984        0.0524719012        0.6649643232
H             0.0952059734        0.4475315664        0.3350342089
H             0.4047965091        0.5524680665        0.8350341514
H             0.9047949939        0.9475282241        0.1649644142
C             0.7112268128        0.4876332496        0.4286418375
C             0.2112260568        0.0123660545        0.5713558822
C             0.2887772225        0.9876340062        0.0713561258
C             0.7887761949        0.5123673442        0.9286419615
C             0.2887761397        0.5123667874        0.5713553202
C             0.7887770015        0.9876340233        0.4286413097
C             0.7112259091        0.0123660451        0.9286412036
C             0.2112267412        0.4876326721        0.0713554350
H             0.7488022180        0.4417216616        0.4786171262
H             0.2488008152        0.0582787758        0.5213806370
H             0.2512020812        0.9417210517        0.0213807275
H             0.7512009252        0.5582790921        0.9786171826
H             0.2512007670        0.5582783381        0.5213800920
H             0.7512022288        0.9417212661        0.4786166222
H             0.7488009936        0.0582789938        0.9786165178
H             0.2488020873        0.4417209338        0.0213801337
C             0.6850116731        0.5811218489        0.3192189998
C             0.1850113721        0.9188768149        0.6807780811
C             0.3149918701        0.0811230261        0.1807780583
C             0.8149911931        0.4188780730        0.8192190360
C             0.3149913366        0.4188781049        0.6807782405
C             0.8149915470        0.0811231749        0.3192191793
C             0.6850111987        0.9188768272        0.8192191451
C             0.1850117152        0.5811217338        0.1807782251
H             0.6929842527        0.6256921987        0.2613315228
H             0.1929839267        0.8743066286        0.7386661341
H             0.3070189430        0.1256933293        0.2386662929
H             0.8070187012        0.3743077229        0.7613317513
H             0.3070188063        0.3743078240        0.7386656600
H             0.8070189023        0.1256934394        0.2613310737
H             0.6929840433        0.8743065885        0.7613310302
H             0.1929842442        0.6256921395        0.2386656323
C             0.3609911000        0.2937748889        0.4049533443
C             0.8609916588        0.2062261676        0.5950451877
C             0.6390113158        0.7937746001        0.0950454726
C             0.1390116486        0.7062251558        0.9049531573
C             0.6390118615        0.7062252118        0.5950438825
C             0.1390113561        0.7937738878        0.4049519621
C             0.3609916879        0.2062255887        0.9049519343
C             0.8609913373        0.2937750693        0.0950441897
H             0.3477820339        0.2096865142        0.4494572198
H             0.8477833246        0.2903144427        0.5505422047
H             0.6522198093        0.7096852744        0.0505420779
H             0.1522207692        0.7903137094        0.9494570409
H             0.6522209243        0.7903136342        0.5505400319
H             0.1522196840        0.7096856505        0.4494549695
H             0.3477832818        0.2903146684        0.9494552195
H             0.8477821166        0.2096862957        0.0505401912
C             0.3646090004        0.4040083974        0.2975610189
C             0.8646089853        0.0959875471        0.7024369802
C             0.6353939390        0.9040123209        0.2024367443
C             0.1353937320        0.5959911751        0.7975607649
C             0.6353939584        0.5959916268        0.7024362342
C             0.1353939557        0.9040124145        0.2975601928
C             0.3646089916        0.0959875730        0.7975604971
C             0.8646092261        0.4040087724        0.2024364172
H             0.3528171871        0.4358657581        0.2380788095
H             0.8528165839        0.0641280228        0.7619187123
H             0.6471866071        0.9358716720        0.2619189054
H             0.1471854309        0.5641335197        0.7380787949
H             0.6471857053        0.5641342699        0.7619183958
H             0.1471863873        0.9358719205        0.2380784069
H             0.3528163154        0.0641282128        0.7380784973
H             0.8528174769        0.4358664412        0.2619185374
N             0.4529679373        0.7062264325        0.4694652858
N             0.9529677755        0.7937724943        0.5305311138
N             0.5470352367        0.2062272667        0.0305313116
N             0.0470350592        0.2937737030        0.9694653665
N             0.5470350746        0.2937735841        0.5305318797
N             0.0470352305        0.2062274860        0.4694660053
N             0.4529678539        0.7937727954        0.9694660452
N             0.9529679236        0.7062263443        0.0305319815
N             0.4528913387        0.7467182128        0.3941767582
N             0.9528920972        0.7532783172        0.6058193765
N             0.5471114290        0.2467230095        0.1058194600
N             0.0471115460        0.2532817073        0.8941768892
N             0.5471116497        0.2532818933        0.6058204138
N             0.0471108699        0.2467217810        0.3941777529
N             0.4528917073        0.7532773469        0.8941778932
N             0.9528913157        0.7467186054        0.1058204584
N             0.3895539574        0.9426471186        0.4574719798
N             0.8895543636        0.5573528993        0.5425237026
N             0.6104486091        0.4426469617        0.0425242656
N             0.1104489018        0.0573526884        0.9574722243
N             0.6104489732        0.0573528343        0.5425251728
N             0.1104485351        0.4426471333        0.4574734132
N             0.3895543293        0.5573530869        0.9574732574
N             0.8895540137        0.9426472129        0.0425252882
N             0.6131563759        0.5216399253        0.4277499324
N             0.1131563657        0.9783563061        0.5722469031
N             0.3868466769        0.0216435443        0.0722470325
N             0.8868465807        0.4783602775        0.9277500455
N             0.3868466433        0.4783600880        0.5722472487
N             0.8868466395        0.0216436819        0.4277502579
N             0.6131563907        0.9783564682        0.9277502636
N             0.1131564270        0.5216397220        0.0722472702
N             0.5966400991        0.5817933109        0.3568232042
N             0.0966406631        0.9182021377        0.6431734818
N             0.4033622410        0.0817977182        0.1431736492
N             0.9033628118        0.4182065583        0.8568233897
N             0.4033629507        0.4182067023        0.6431739680
N             0.9033622515        0.0817978468        0.3568236641
N             0.5966407361        0.9182022330        0.8568236791
N             0.0966402175        0.5817933714        0.1431739531
N             0.7586629928        0.5228975257        0.3625318076
N             0.2586619557        0.9771033245        0.6374663351
N             0.2413412039        0.0228966096        0.1374663979
N             0.7413398845        0.4771029875        0.8625319324
N             0.2413400002        0.4771024589        0.6374653935
N             0.7413410079        0.0228967354        0.3625309264
N             0.7586618867        0.9771033392        0.8625308834
N             0.2586630372        0.5228969099        0.1374654404
N             0.4202198724        0.4154625356        0.4149864602
N             0.9202206852        0.0845358698        0.5850115301
N             0.5797825260        0.9154638088        0.0850115733
N             0.0797831009        0.5845375535        0.9149864142
N             0.5797831578        0.5845375169        0.5850107324
N             0.0797823066        0.9154641724        0.4149856094
N             0.4202205905        0.0845361694        0.9149857422
N             0.9202198529        0.4154623938        0.0850108831
N             0.4222072463        0.4860396180        0.3453424581
N             0.9222074198        0.0139565650        0.6546549772
N             0.5777957741        0.9860429549        0.1546550979
N             0.0777955865        0.5139601053        0.8453424854
N             0.5777957560        0.5139603688        0.6546547180
N             0.0777955432        0.9860434045        0.3453421435
N             0.4222073092        0.0139569434        0.8453422535
N             0.9222073311        0.4860397680        0.1546548452
N             0.3249906372        0.2823940465        0.3329510644
N             0.8249910151        0.2176041402        0.6670479223
N             0.6750120815        0.7823959327        0.1670478662
N             0.1750120606        0.7176060302        0.8329508754
N             0.6750122854        0.7176060784        0.6670461757
N             0.1750119663        0.7823959085        0.3329492232
N             0.3249908664        0.2176040424        0.8329494744
N             0.8249908721        0.2823940338        0.1670463781
B             0.4884284090        0.6291390104        0.3348495257
B             0.9884291809        0.8708559973        0.6651470483
B             0.5115739027        0.1291437403        0.1651470482
B             0.0115743974        0.3708607181        0.8348495927
B             0.5115746043        0.3708609928        0.6651476582
B             0.0115737576        0.1291439898        0.3348500930
B             0.4884291143        0.8708561758        0.8348502727
B             0.9884285781        0.6291391652        0.1651477244
H             0.4838241440        0.6784398756        0.2711097137
H             0.9838256259        0.8215542255        0.7288866544
H             0.5161776146        0.1784455403        0.2288866286
H             0.0161785280        0.3215596440        0.7711097850
H             0.5161788650        0.3215601066        0.7288874696
H             0.0161772931        0.1784457429        0.2711104859
H             0.4838253818        0.8215543558        0.7711106974
H             0.9838244432        0.6784402122        0.2288875372
Fe            0.5000015211        0.5000000179        0.4999985726
Fe            0.0000015291        0.0000000013        0.4999985470
Fe            0.5000015677        0.0000000336       -0.0000013677
Fe            0.0000015150        0.5000000258       -0.0000013681



