 &CONTROL
                 calculation = 'relax' ,
                restart_mode = 'restart' ,
                  wf_collect = .true. ,
                      prefix = 'Fe.USPP.001_2x2_145_fullZn1nS_D2_OH1' ,
                   verbosity = 'high' ,
               etot_conv_thr = 1.0D-9 ,
               forc_conv_thr = 1.0D-5 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
                    dipfield = .true. ,
                       nstep = 400 ,
 /
&SYSTEM
                      ibrav = 14,
                          A = 10.2303958458 ,
                          B = 10.2303958458 ,
                          C = 28.3547901948 ,
                      cosAB = -0.5 ,
                      cosAC = 0 ,
                      cosBC = 0 ,
                        nat = 124 ,
                       ntyp = 5,
                    ecutwfc = 40.0 , !J. Chem. Phys. 138, 194709
                    ecutrho = 320.0 ,!J. Chem. Phys. 138, 194709
                  input_dft = 'PBE' ,
                occupations = 'smearing' ,
                    degauss = 0.02 ,
                   smearing = 'gaussian' ,
                      nspin = 2 ,
    starting_magnetization(1) = 1.0,
    starting_magnetization(2) = -1.0,
    starting_magnetization(3) = 0.0,
    starting_magnetization(4) = 0.0,
                  lda_plus_u = .true. ,
             lda_plus_u_kind = 0 , !type 1 not implemented, ignores J
                Hubbard_U(1) = 4.2,
                Hubbard_U(2) = 4.2,
               Hubbard_J0(1) = 0.0, !Is ignored!
               Hubbard_J0(2) = 0.0, !Is ignored!
                    vdw_corr = Grimme-D2, ! DFT-D2 dispersion correction
/
&ELECTRONS
           electron_maxstep = 800,
              conv_thr_init = 1e-4 ,
                   conv_thr = 1e-9 ,
                startingpot = 'file' ,
                startingwfc = 'file' ,
               adaptive_thr = .true. ,
                mixing_beta = 0.514,
            diagonalization = 'david' ,
/
&IONS
               ion_dynamics = 'bfgs' ,
           trust_radius_min =  1.D-5 ,
/
ATOMIC_SPECIES
 Fe1   55.84500  Fe.pbe-sp-van_ak.UPF
 Fe2   55.84500  Fe.pbe-sp-van_ak.UPF
   O   15.99990  O.pbe-van_ak.UPF
   H    1.00790  H.pbe-van_ak.UPF
  Zn   65.39000  Zn_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Fe2   0.0090365956   2.9574874219  13.5233607055
Fe1  -0.0039338890  -0.0016236873  14.7123314145
Fe2   0.0006990634   2.9634208422   3.8312714976
Fe1   2.5568696774   1.4725127217   2.6431038530
Fe2   0.0001104013   0.0000853640   4.2222727975
Fe1   2.5571779090   1.4853022196   6.0755792563
Fe2  -0.0005901813   0.0004903356   8.3423270526
Fe1  -0.0062491299   2.9532427020   6.6960735667
Fe2   2.5555464474   1.4768378175   9.0164053382
Fe1  -0.0036469059   2.9602709871  10.6586175010
Fe2   2.5681791192   1.4885347364  13.1503416449
Fe1   0.0072058254   0.0046934057  11.2812095838
O   1.6003995293  -0.0492657467   2.9270103296
O  -0.7576614130   1.4106199832   2.9266464526
O   3.4396898913   2.7838828341  14.4301710542
O   3.3211355322   0.0430531902  14.4325354184
O   0.9479703414   1.5221301927  14.4359451386
O   1.7133362092   3.0588949854   2.9189653100
O   4.1145711049   1.4855038239   7.5351469019
O   1.7701163947   2.8225941392   7.5321653390
O   0.8030411983   4.3142846667   5.2169111448
O   0.7785811300   1.5803969606   5.2061902837
O  -1.5896530407   2.9548107410   5.2223748577
O   1.7814210537   0.1285751354   7.5303363132
O   1.5801457803   2.9386399086  12.1381561625
O  -0.7936747542   4.3306537366  12.1315911779
O   0.7710914674   1.3553149950   9.8251548982
O  -1.7770210321   3.0835303528   9.8234937328
O   3.5581845407  -0.0088607974   9.8196596832
O  -0.8001316635   1.5929246698  12.1490765846
Fe2   5.1068939975   2.9590682899  13.5229712241
Fe1   5.1159001577   0.0041814965  14.7117306048
Fe2   5.1151547097   2.9531931492   3.8514086726
Fe1   7.6766526029   1.4783147160   2.6425405000
Fe2   5.1045749356  -0.0118487312   4.2044957051
Fe1   7.6655599739   1.4719643900   6.0736266604
Fe2   5.1172194338  -0.0001864363   8.3384139782
Fe1   5.1144269602   2.9539927620   6.7024288392
Fe2   7.6733526301   1.4761906993   9.0125071783
Fe1   5.1118763486   2.9469229422  10.6582503348
Fe2   7.6726312798   1.4766006501  13.1324505945
Fe1   5.1155389480  -0.0086312937  11.2792398899
O   6.7247561117  -0.0454697391   2.9188367494
O   4.3516299960   1.4336509687   2.9223287269
O   8.5155234147   2.8381796060  14.4279449763
O   8.4304047207   0.0660973768  14.4281258515
O   6.0723662802   1.5259338020  14.4277372775
O   6.8127960748   3.0519833393   2.9221997410
O   9.2288041787   1.4792487493   7.5290497146
O   6.8869296306   2.8205079714   7.5328939153
O   5.9257628714   4.3179554856   5.2138726171
O   5.8911398051   1.5686645406   5.2134240160
O   3.5280321830   2.9733690977   5.2142133850
O   6.9016616513   0.1213475407   7.5296531613
O   6.6934771573   2.9406553842  12.1480887321
O   4.3381208145   4.3293637440  12.1377354341
O   5.8913290009   1.3480841487   9.8244733908
O   3.3391078057   3.0840838409   9.8264219037
O   8.6743560648  -0.0025760161   9.8257750175
O   4.3190778943   1.5772513671  12.1314355385
Fe2  -2.5576021840   7.3832723486  13.5035170876
Fe1  -2.5542189819   4.4275085346  14.7117518142
Fe2  -2.5493641373   7.3774002646   3.8318503323
Zn   0.0000788252   5.9066351165   2.7193370674
Fe2  -2.5422318480   4.4267623729   4.2044036088
Fe1  -0.0000371210   5.9064202934   6.0614899312
Fe2  -2.5580082284   4.4306134086   8.3383885439
Fe1  -2.5543063034   7.3895398534   6.6965565905
Fe2   0.0010698385   5.9074838389   9.0107369888
Fe1  -2.5568846036   7.3824638229  10.6524608537
Fe2   0.0049164520   5.8915296193  13.1499946957
Fe1  -2.5651858281   4.4337339732  11.2792632826
O  -0.9845439605   4.3198051593   2.9242202466
O  -3.3230219149   5.8466800912   2.9191055245
O   0.8442122601   7.2775814719  14.4358312658
O   0.6909029802   4.4889804071  14.4302374895
O  -1.6231333717   5.9623879044  14.4324257420
O  -0.8821544299   7.5525769226   2.9246792539
O   1.5568082218   5.9103168772   7.5297014495
O  -0.7815368090   7.2523610934   7.5283691430
O  -1.7615306885   8.7592121284   5.2233897891
O  -1.7805770819   6.0071067596   5.2170830032
O  -4.1359311637   7.3958236602   5.2066827781
O  -0.7743433982   4.5556386168   7.5293326671
O  -0.9704999186   7.3630956116  12.1406600606
O  -3.3335738623   8.7677793128  12.1414228895
O  -1.7859639173   5.7819892308   9.8193416558
O  -4.3293672735   7.5159512714   9.8219222253
O   1.0007366157   4.4260975440   9.8250854573
O  -3.3682067907   6.0185126968  12.1409820009
Fe2   2.5568605212   7.3730266349  13.5235623931
Zn   2.5574592091   4.4298282639  14.6355723888
Fe2   2.5485219200   7.3789875470   3.8314645087
Fe1   5.1117775895   5.9089473680   2.6430920574
Fe2   2.5526346158   4.4449251316   4.2048494878
Fe1   5.1227485740   5.9027520616   6.0755525744
Fe2   2.5564684874   4.4289553099   8.3440904654
Fe1   2.5611976515   7.3761612688   6.6962068342
Fe2   5.1155365848   5.9058634032   9.0164292129
Fe1   2.5637837421   7.3832230439  10.6587580557
Fe2   5.0997789874   5.9096980305  13.1504320683
Fe1   2.5575862399   4.4300365041  11.2933336667
O   4.1806924039   4.3740757151   2.9224733930
O   1.8666383636   5.8474874297   2.9246278184
O   5.9751320507   7.2844948457  14.4326594989
O   5.8805993209   4.4897802679  14.4356875637
O   3.5421055964   6.0166403952  14.4306129352
O   4.2723833548   7.4982857589   2.9267825556
O   6.6739807645   5.9156528206   7.5308703190
O   4.3345682993   7.2529455995   7.5313237688
O   3.3576934579   8.7435355122   5.2057077986
O   3.3512409682   6.0058230840   5.2232302083
O   0.9774179425   7.3978170041   5.2166659326
O   4.3434928465   4.5544889276   7.5354690407
O   4.1471961646   7.3816338832  12.1324516891
O   1.7789536613   8.7560454043  12.1485969917
O   3.3318657442   5.7808247370   9.8254728972
O   0.7874384533   7.5138582107   9.8226296773
O   6.1139670187   4.4208126684   9.8239102647
O   1.7544943910   6.0221550935  12.1379194284
O  -2.5542189819   4.4275085346  16.7117518142
O   2.5568696774   1.4725127217   0.6431038530
H  -2.5542189819   5.1346085346  17.4188518142
H   2.5568696774   2.1796127217  -0.0639961470
K_POINTS gamma 
