! final sp for optimized cryst. str.

&control
  prefix='quart'
  pseudo_dir = './pseudo' 
  verbosity = 'high'
  calculation = 'scf'
  max_seconds = 3400
  wf_collect = .TRUE.
/

&SYSTEM
  ibrav = 0
  celldm(1) = 28.45738571
  nat = 428
  ntyp = 7
  nspin = 2
  tot_magnetization = 12.0
  ecutwfc = 35
  ecutrho = 280
  nbnd = 700
  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
  Br   79.90400   br_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)
   1.001654715   0.000000101   0.005530425
   0.000000129   1.256256255   0.000000126
  -0.036486366   0.000000066   0.996620961

ATOMIC_POSITIONS (crystal)
Br            0.2091024298        0.0876238036        0.3890999187
Br            0.7091025075        0.4123760685        0.8890999457
Br            0.2908974925        0.5876239315        0.1109000543
Br            0.7908975702        0.9123761964        0.6109000813
Br            0.2481379057        0.9290060518        0.4649681822
Br            0.7481381705        0.5709941326        0.9649683260
Br            0.2518618295        0.4290058674        0.0350316740
Br            0.7518620943        0.0709939482        0.5350318178
Fe            0.5162225745        0.8974694402        0.0413839207
Fe            0.0162224253        0.6025306350        0.5413839599
Fe            0.9837775747        0.3974693650        0.4586160401
Fe            0.4837774255        0.1025305598        0.9586160793
Cl            0.5607628372        0.5067331533        0.2009611343
Cl            0.0607625424        0.9932668802        0.7009611930
Cl            0.9392374576        0.0067331198        0.2990388070
Cl            0.4392371628        0.4932668467        0.7990388657
O             0.4743933406        0.5067622840        0.2424232022
O             0.9743935737       -0.0067624561        0.7424233383
O             0.0256064263        1.0067624561        0.2575766617
O             0.5256066594        0.4932377160        0.7575767978
O             0.6215170025        0.5543027263        0.2494090876
O             0.1215171779        0.9456974266        0.7494093757
O             0.8784828221        0.0543025734        0.2505906243
O             0.3784829975        0.4456972737        0.7505909124
O             0.5969174174        0.4348804257        0.1995195081
O             0.0969171687        0.0651194878        0.6995198558
O             0.9030828313        0.9348805122        0.3004801442
O             0.4030825826        0.5651195743        0.8004804919
O             0.5493037355        0.5310351906        0.1071867333
O             0.0493038716        0.9689646032        0.6071864807
O             0.9506961284        0.0310353968        0.3928135193
O             0.4506962645        0.4689648094        0.8928132667
N             0.6454689264        0.9071413603        0.0169928893
N             0.1454688247        0.5928588338        0.5169929578
N             0.8545311753        0.4071411662        0.4830070422
N             0.3545310736        0.0928586397        0.9830071107
N             0.5453658906        0.9057672865        0.1716339775
N             0.0453658475        0.5942327891        0.6716340998
N             0.9546341525        0.4057672109        0.3283659002
N             0.4546341094        0.0942327135        0.8283660225
N             0.3873140257        0.9079988297        0.0665093206
N             0.8873136071        0.5920011774        0.5665095333
N             0.1126863929        0.4079988226        0.4334904667
N             0.6126859743        0.0920011703        0.9334906794
N             0.4872395791        0.9152113780        0.9120746656
N             0.9872396556        0.5847886719        0.4120744585
N             0.0127603444        0.4152113281        0.5879255415
N             0.5127604209        0.0847886220        0.0879253344
N             0.5117410538        0.7844410901        0.0265465637
N             0.0117410883        0.7155589721        0.5265466094
N             0.9882589117        0.2844410279        0.4734533906
N             0.4882589462        0.2155589099        0.9734534363
N             0.5181035247        0.6689758467        0.0422175995
N             0.0181039025        0.8310241056        0.5422177185
N             0.9818960975        0.1689758944        0.4577822815
N             0.4818964753        0.3310241533        0.9577824005
C             0.6836064411        0.9096764457        0.9344373917
C             0.1836063815        0.5903236762        0.4344376735
C             0.8163936185        0.4096763238        0.5655623265
C             0.3163935589        0.0903235543        0.0655626083
C             0.7160918461        0.9060040595        0.0781603084
C             0.2160914096        0.5939961046        0.5781600225
C             0.7839085904        0.4060038954        0.4218399775
C             0.2839081539        0.0939959405        0.9218396916
C             0.6288667879        0.9059933037        0.2128489101
C             0.1288668299        0.5940069137        0.7128487834
C             0.8711331701        0.4059930863        0.2871512166
C             0.3711332121        0.0940066963        0.7871510899
C             0.4862966594        0.9057937176        0.2405339302
C             0.9862965458        0.5942063740        0.7405333371
C             0.0137034542        0.4057936260        0.2594666629
C             0.5137033406        0.0942062824        0.7594660698
C             0.3489840172        0.9056524930        0.1489258001
C             0.8489843592        0.5943474715        0.6489259849
C             0.1510156408        0.4056525285        0.3510740151
C             0.6510159828        0.0943475070        0.8510741999
C             0.3168380347        0.9112827590        0.0052758884
C             0.8168387531        0.5887171866        0.5052756345
C             0.1831612469        0.4112828134        0.4947243655
C             0.6831619653        0.0887172410        0.9947241116
C             0.4037289332        0.9163420306        0.8705946809
C             0.9037287341        0.5836580646        0.3705955054
C             0.0962712659        0.4163419354        0.6294044946
C             0.5962710668        0.0836579694        0.1294053191
C             0.5463442627        0.9150682942        0.8431938326
C             0.0463441067        0.5849318423        0.3431941567
C             0.9536558933        0.4150681577        0.6568058433
C             0.4536557373        0.0849317058        0.1568061674
C             0.7791477022        0.9094353823        0.9435173508
C             0.2791471777        0.5905647395        0.4435173277
C             0.7208528223        0.4094352605        0.5564826723
C             0.2208522978        0.0905646177        0.0564826492
C             0.7995513879        0.9069127884        0.0334852536
C             0.2995517362        0.5930873087        0.5334853365
C             0.7004482638        0.4069126913        0.4665146635
C             0.2004486121        0.0930872116        0.9665147464
C             0.6223016903        0.9055352238        0.3084938924
C             0.1223011628        0.5944648117        0.8084932908
C             0.8776988372        0.4055351883        0.1915067092
C             0.3776983097        0.0944647762        0.6915061076
C             0.5331009698        0.9059392037        0.3257853911
C             0.0331010007        0.5940608759        0.8257862283
C             0.9668989993        0.4059391241        0.1742137717
C             0.4668990302        0.0940607963        0.6742146089
C             0.2534508368        0.9064738378        0.1395902620
C             0.7534507375        0.5935261464        0.6395898151
C             0.2465492625        0.4064738536        0.3604101849
C             0.7465491632        0.0935261622        0.8604097380
C             0.2332754887        0.9103790427        0.0496062727
C             0.7332748309        0.5896209985        0.5496067671
C             0.2667251691        0.4103790015        0.4503932329
C             0.7667245113        0.0896209573        0.9503937273
C             0.4104697362        0.9168573270        0.7750122692
C             0.9104693888        0.5831427476        0.2750116063
C             0.0895306112        0.4168572524        0.7249883937
C             0.5895302638        0.0831426730        0.2249877308
C             0.4997212706        0.9160404029        0.7580023739
C             0.9997211580        0.5839596462        0.2580024865
C             0.0002788420        0.4160403538        0.7419975135
C             0.5002787294        0.0839595971        0.2419976261
C             0.6376350530        0.9131990849        0.8535886926
C             0.1376350371        0.5868008975        0.3535885065
C             0.8623649629        0.4131991025        0.6464114935
C             0.3623649470        0.0868009151        0.1464113074
C             0.7085259706        0.9058834703        0.1696658880
C             0.2085256934        0.5941166051        0.6696662011
C             0.7914743066        0.4058833949        0.3303337989
C             0.2914740294        0.0941165297        0.8303341120
C             0.3949317212        0.9049619846        0.2300384359
C             0.8949312241        0.5950380307        0.7300387846
C             0.1050687759        0.4049619693        0.2699612154
C             0.6050682788        0.0950380154        0.7699615641
C             0.3242827673        0.9153646740        0.9139513395
C             0.8242822681        0.5846352916        0.4139510624
C             0.1757177319        0.4153647084        0.5860489376
C             0.6757172327        0.0846353260        0.0860486605
C             0.8414932070        0.9113973078        0.8683984875
C             0.3414938720        0.5886027059        0.3683989473
C             0.6585061280        0.4113972941        0.6316010527
C             0.1585067930        0.0886026922        0.1316015125
C             0.8635146518        0.8380026932        0.8319395724
C             0.3635141361        0.6619973628        0.3319391555
C             0.6364858639        0.3380026372        0.6680608445
C             0.1364853482        0.1619973068        0.1680604276
C             0.8895446011        0.9063551192        0.0778370092
C             0.3895442558        0.5936447094        0.5778371537
C             0.6104557442        0.4063552906        0.4221628463
C             0.1104553989        0.0936448808        0.9221629908
C             0.9182747478        0.8340666088        0.1146613152
C             0.4182748878        0.6659333107        0.6146612334
C             0.5817251122        0.3340666893        0.3853387666
C             0.0817252522        0.1659333912        0.8853386848
C             0.6991193553        0.9020342781        0.3733312788
C             0.1991193923        0.5979656352        0.8733317881
C             0.8008806077        0.4020343648        0.1266682119
C             0.3008806447        0.0979657219        0.6266687212
C             0.7376440260        0.8272464942        0.3827380177
C             0.2376438316        0.6727536989        0.8827377543
C             0.7623561684        0.3272463011        0.1172622457
C             0.2623559740        0.1727535058        0.6172619823
C             0.4908448592        0.9058482432        0.4144556332
C             0.9908448973        0.5941518716        0.9144553283
C             0.0091551027        0.4058481284        0.0855446717
C             0.5091551408        0.0941517568        0.5855443668
C             0.4534441329        0.8337430053        0.4408289382
C             0.9534437171        0.6662569173        0.9408289530
C             0.0465562829        0.3337430827        0.0591710470
C             0.5465558671        0.1662569947        0.5591710618
C             0.1914050684        0.9030816798        0.2148688784
C             0.6914052792        0.5969182055        0.7148694396
C             0.3085947208        0.4030817945        0.2851305604
C             0.8085949316        0.0969183202        0.7851311216
C             0.1777234325        0.8279393652        0.2501572165
C             0.6777228948        0.6720607091        0.7501568988
C             0.3222771052        0.3279392909        0.2498431012
C             0.8222765675        0.1720606348        0.7498427835
C             0.1438694932        0.9130728402        0.0040743879
C             0.6438698439        0.5869272517        0.5040741683
C             0.3561301561        0.4130727483        0.4959258317
C             0.8561305068        0.0869271598        0.9959256121
C             0.1121661148        0.8416707573        0.9667306856
C             0.6121659246        0.6583293066        0.4667309318
C             0.3878340754        0.3416706934        0.5332690682
C             0.8878338852        0.1583292427        0.0332693144
C             0.3341161132        0.9152014150        0.7095830252
C             0.8341160557        0.5847985893        0.2095834143
C             0.1658839443        0.4152014107        0.7904165857
C             0.6658838868        0.0847985850        0.2904169748
C             0.2985510122        0.8403699837        0.6919553035
C             0.7985507460        0.6596299517        0.1919550595
C             0.2014492540        0.3403700483        0.8080449405
C             0.7014489878        0.1596300163        0.3080446965
C             0.5422247245        0.9129128015        0.6697047498
C             0.0422250337        0.5870871134        0.1697048733
C             0.9577749663        0.4129128866        0.8302951267
C             0.4577752755        0.0870871985        0.3302952502
C             0.5748816580        0.8385748369        0.6467367699
C             0.0748811397        0.6614253321        0.1467364964
C             0.9251188603        0.3385746679        0.8532635036
C             0.4251183420        0.1614251631        0.3532632301
C             0.5316612332        0.7317771217        0.0838842864
C             0.0316609109        0.7682231481        0.5838842535
C             0.9683390891        0.2317768519        0.4161157465
C             0.4683387668        0.2682228783        0.9161157136
C             0.4847686555        0.7529859376        0.9467822039
C             0.9847685582        0.7470140646        0.4467821122
C             0.0152314418        0.2529859354        0.5532178878
C             0.5152313445        0.2470140624        0.0532177961
C             0.4884864794        0.6809662053        0.9558371521
C             0.9884863094        0.8190338866        0.4558372110
C             0.0115136906        0.1809661134        0.5441627890
C             0.5115135206        0.3190337947        0.0441628479
C             0.5632813286        0.7370557138        0.1782662657
C             0.0632816857        0.7629441403        0.6782663883
C             0.9367183143        0.2370558597        0.3217336117
C             0.4367186714        0.2629442862        0.8217337343
C             0.1592051117        0.0002784637        0.4338417893
C             0.6592049598        0.4997216122        0.9338417163
C             0.3407950402        0.5002783878        0.0661582837
C             0.8407948883        0.9997215363        0.5661582107
H             0.5287688759        0.6199058683        0.0714463946
H             0.0287689315        0.8800941781        0.5714463247
H             0.9712310685        0.1199058219        0.4285536753
H             0.4712311241        0.3800941317        0.9285536054
H             0.6764274234        0.9152378439        0.7934398629
H             0.1764272806        0.5847620883        0.2934399338
H             0.8235727194        0.4152379117        0.7065600662
H             0.3235725766        0.0847621561        0.2065601371
H             0.7696164017        0.9071319981        0.2106608502
H             0.2696162651        0.5928681491        0.7106609186
H             0.7303837349        0.4071318509        0.2893390814
H             0.2303835983        0.0928680019        0.7893391498
H             0.3560123386        0.9050353148        0.2901876240
H             0.8560124112        0.5949648797        0.7901874686
H             0.1439875888        0.4050351203        0.2098125314
H             0.6439876614        0.0949646852        0.7098123760
H             0.2632316091        0.9182593561        0.8730629680
H             0.7632316698        0.5817407977        0.3730631770
H             0.2367683302        0.4182592023        0.6269368230
H             0.7367683909        0.0817406439        0.1269370320
H             0.9036237533        0.9377455975        0.8903284344
H             0.4036232994        0.5622544031        0.3903283319
H             0.5963767006        0.4377455969        0.6096716681
H             0.0963762467        0.0622544025        0.1096715656
H             0.8139658050        0.9443114162        0.8136862122
H             0.3139654337        0.5556885110        0.3136859374
H             0.6860345663        0.4443114890        0.6863140626
H             0.1860341950        0.0556885838        0.1863137878
H             0.8920016020        0.9449487563        0.1327857707
H             0.3920014751        0.5550510992        0.6327857237
H             0.6079985249        0.4449489008        0.3672142763
H             0.1079983980        0.0550512437        0.8672142293
H             0.9381230031        0.9245204471        0.0294015252
H             0.4381229725        0.5754793521        0.5294013492
H             0.5618770275        0.4245206479        0.4705986508
H             0.0618769969        0.0754795529        0.9705984748
H             0.6782065692        0.9205682513        0.4390760735
H             0.1782063267        0.5794319436        0.9390760998
H             0.8217936733        0.4205680564        0.0609239002
H             0.3217934308        0.0794317487        0.5609239265
H             0.7519970481        0.9383065329        0.3530706445
H             0.2519968763        0.5616935483        0.8530707552
H             0.7480031237        0.4383064517        0.1469292448
H             0.2480029519        0.0616934671        0.6469293555
H             0.4369190547        0.9453109806        0.4149145556
H             0.9369188459        0.5546889513        0.9149145831
H             0.0630811541        0.4453110487        0.0850854169
H             0.5630809453        0.0546890194        0.5850854444
H             0.5403484239        0.9232587145        0.4654816347
H             0.0403484794        0.5767412035        0.9654817755
H             0.9596515206        0.4232587965        0.0345182245
H             0.4596515761        0.0767412855        0.5345183653
H             0.1267942692        0.9255985013        0.1938079964
H             0.6267939305        0.5744014501        0.6938079647
H             0.3732060695        0.4255985499        0.3061920353
H             0.8732057308        0.0744014987        0.8061920036
H             0.2166161902        0.9370566000        0.2698084679
H             0.7166160265        0.5629434802        0.7698083825
H             0.2833839735        0.4370565198        0.2301916175
H             0.7833838098        0.0629434000        0.7301915321
H             0.1444633900        0.9516730841        0.9490939616
H             0.6444633594        0.5483270715        0.4490938668
H             0.3555366406        0.4516729285        0.5509061332
H             0.8555366100        0.0483269159        0.0509060384
H             0.0955188465        0.9330274950        0.0516879801
H             0.5955186146        0.5669723908        0.5516881827
H             0.4044813854        0.4330276092        0.4483118173
H             0.9044811535        0.0669725050        0.9483120199
H             0.3545974592        0.9387979265        0.6462825960
H             0.8545975355        0.5612019114        0.1462824809
H             0.1454024645        0.4387980886        0.8537175191
H             0.6454025408        0.0612020735        0.3537174040
H             0.2796351541        0.9485391683        0.7328782459
H             0.7796349400        0.5514606587        0.2328783716
H             0.2203650600        0.4485393413        0.7671216284
H             0.7203648459        0.0514608317        0.2671217541
H             0.5986748264        0.9500664184        0.6683553727
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