&CONTROL
  calculation = 'relax'
  etot_conv_thr =   1.0000000000d-03
  forc_conv_thr =   4.0000000000d-04
  outdir = '.'
  prefix = 'relax'
  pseudo_dir = '.'
  tprnfor = .true.
  verbosity = 'high'
  nstep = 300
/
&SYSTEM
  ecutrho =   6.00000000000d+02
  ecutwfc =   6.0000000000d+01
  ibrav = 0
  nat = 104
  nosym = .true.
  noinv = .true.
  ntyp = 6
  nspin = 2
  occupations = 'smearing'
  smearing = 'cold'
  degauss =   1.0000000000d-02
  starting_magnetization(1) =   0d0
  starting_magnetization(2) =   0d0
  starting_magnetization(3) =   4d-01
  starting_magnetization(4) =   0d0
  starting_magnetization(5) =   0d0
  starting_magnetization(6) =   0d0
  vdw_corr = 'dft-d3'
  dftd3_version = 4
  assume_isolated = '2D'
  tot_charge = -1
/
&ELECTRONS
  conv_thr =   1.0000000000d-07
  electron_maxstep = 200
  mixing_beta =   4.0000000000d-01
  !startingwfc = 'file'
  !startingpot = 'file'
  mixing_mode = 'local-TF'
/
&IONS
/
ATOMIC_SPECIES
C      12.0107 C.pbe-n-kjpaw_psl.0.1.UPF
H      1.00794 H.pbe-kjpaw_psl.0.1.UPF
Mn     54.938045 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
N      14.0067 N.pbe-n-kjpaw_psl.0.1.UPF
O      15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
S      32.065 S.pbe-n-kjpaw_psl.0.1.UPF
 ATOMIC_POSITIONS (crystal)
  C  0.000361220182  0.999638789957  0.434209760000  1  1  1
  C  0.046776959982  0.094260069789  0.434209800000  1  1  1
  C  0.143022429885  0.998927590315  0.434209770000  1  1  1
  C  0.189662599924  0.093746390324  0.434209850000  1  1  1
  C  0.286045450207  0.998917560111  0.434209770000  1  1  1
  C  0.333000229889  0.094369060243  0.434209820000  1  1  1
  C  0.428914169937  0.999781960083  0.434209830000  1  1  1
  C  0.475847289964  0.095456529986  0.434209820000  1  1  1
  C  0.571760629898  0.000869109970  0.434209810000  1  1  1
  C  0.618716569724  0.096321149900  0.434209790000  1  1  1
  C  0.715097490179  0.001491460032  0.434209720000  1  1  1
  C  0.761740059823  0.096311049959  0.434209710000  1  1  1
  C  0.857983189794  0.000977639750  0.434209710000  1  1  1
  C  0.904400520375  0.095599490227  0.434209710000  1  1  1
  C  0.999022390078  0.142016810354  0.434209760000  1  1  1
  C  0.045503700039  0.236658630043  0.434209720000  1  1  1
  C  0.141421969658  0.140743669861  0.434209800000  1  1  1
  C  0.187408090272  0.235224330369  0.434209620000  1  1  1
  C  0.284832179734  0.141437139955  0.434209830000  1  1  1
  C  0.331292980090  0.236249029866  0.434209730000  1  1  1
  C  0.428126099742  0.143223359764  0.434209760000  1  1  1
  C  0.474985600251  0.238997600037  0.434209650000  1  1  1
  C  0.570991539901  0.144074899778  0.434209790000  1  1  1
  C  0.618000520193  0.239747830166  0.434209790000  1  1  1
  C  0.713891080292  0.143910590317  0.434209770000  1  1  1
  C  0.760980540215  0.239019460221  0.434209790000  1  1  1
  C  0.856677009666  0.143322979843  0.434209670000  1  1  1
  C  0.903688950150  0.238259950242  0.434209730000  1  1  1
  C  0.998508550236  0.284902500007  0.434209770000  1  1  1
  C  0.046197689765  0.380069589751  0.434209780000  1  1  1
  C  0.139987650320  0.282648370327  0.434209570000  1  1  1
  C  0.186976999747  0.377329009948  0.434209510000  1  1  1
  C  0.282091749960  0.282216710140  0.434209590000  1  1  1
  C  0.328493080262  0.375857659944  0.434210270000  1  1  1
  C  0.426489060160  0.285904159808  0.434209700000  1  1  1
  C  0.471157000233  0.381878790246  0.434210640000  1  1  1
  C  0.570254810075  0.287902080080  0.434209770000  1  1  1
  C  0.616344200204  0.383655799943  0.434209890000  1  1  1
  C  0.713164069939  0.286835940111  0.434209810000  1  1  1
  C  0.760252169694  0.381999479922  0.434209770000  1  1  1
  C  0.856089410057  0.286108919998  0.434209760000  1  1  1
  C  0.903678840120  0.381283420077  0.434209790000  1  1  1
  C  0.999130870093  0.428239360396  0.434209820000  1  1  1
  C  0.047984440115  0.523364489986  0.434209790000  1  1  1
  C  0.141011270151  0.426532230198  0.434209660000  1  1  1
  C  0.190665220064  0.521727359988  0.434209680000  1  1  1
  C  0.280619740191  0.423732190022  0.434210220000  1  1  1
  C  0.567785489912  0.432214500149  0.434210520000  1  1  1
  C  0.618121160388  0.528843000219  0.434210700000  1  1  1
  C  0.712097930167  0.429745209928  0.434209750000  1  1  1
  C  0.761002380096  0.525014400145  0.434209610000  1  1  1
  C  0.855925080185  0.429008460022  0.434209780000  1  1  1
  C  0.904543450187  0.524152709897  0.434209820000  1  1  1
  C  0.000218019959  0.571085820405  0.434209850000  1  1  1
  C  0.048836329981  0.666230410253  0.434209800000  1  1  1
  C  0.143759239887  0.570224099982  0.434209680000  1  1  1
  C  0.192663370065  0.665493479967  0.434209810000  1  1  1
  C  0.286640240048  0.566395590433  0.434210620000  1  1  1
  C  0.336975860236  0.663024120008  0.434210520000  1  1  1
  C  0.624142379845  0.671507000109  0.434210400000  1  1  1
  C  0.714095790133  0.573510940313  0.434209680000  1  1  1
  C  0.763750960002  0.668707030342  0.434209680000  1  1  1
  C  0.856776620039  0.571873910228  0.434209730000  1  1  1
  C  0.905630930127  0.666999780114  0.434209780000  1  1  1
  C  0.001082420335  0.713954550310  0.434209770000  1  1  1
  C  0.048671920375  0.809130320425  0.434209730000  1  1  1
  C  0.144509459770  0.713238749970  0.434209800000  1  1  1
  C  0.191597130178  0.808402850368  0.434209800000  1  1  1
  C  0.288417310033  0.711582670009  0.434209940000  1  1  1
  C  0.334506500365  0.807336610486  0.434209810000  1  1  1
  C  0.433604409725  0.713359699823  0.434210690000  1  1  1
  C  0.478272619893  0.809334729913  0.434209710000  1  1  1
  C  0.576267880008  0.719380319831  0.434210360000  1  1  1
  C  0.622671009698  0.813023029848  0.434209530000  1  1  1
  C  0.717783309865  0.717908289881  0.434209590000  1  1  1
  C  0.764775690246  0.812591940306  0.434209540000  1  1  1
  C  0.858562840141  0.715167830107  0.434209750000  1  1  1
  C  0.906253609914  0.810337410304  0.434209750000  1  1  1
  C  0.001072400083  0.856977570200  0.434209720000  1  1  1
  C  0.048083820022  0.951916180114  0.434209720000  1  1  1
  C  0.143781340255  0.856218650312  0.434209750000  1  1  1
  C  0.190869670147  0.951328080132  0.434209740000  1  1  1
  C  0.286761240272  0.855490530485  0.434209790000  1  1  1
  C  0.333769569852  0.951163660029  0.434209770000  1  1  1
  C  0.429775890388  0.856240720381  0.434209680000  1  1  1
  C  0.476635500171  0.952015529958  0.434209780000  1  1  1
  C  0.573467760070  0.858988719907  0.434209660000  1  1  1
  C  0.619930400240  0.953802310353  0.434209750000  1  1  1
  C  0.717351640078  0.860012380039  0.434209500000  1  1  1
  C  0.763341390088  0.954496320245  0.434209640000  1  1  1
  C  0.859256330171  0.858578040132  0.434209700000  1  1  1
  C  0.905739960116  0.953223080510  0.434209750000  1  1  1
  N  0.327880379739  0.515979229861  0.434212160000  1  1  1
  N  0.420740650062  0.423118970275  0.434212190000  1  1  1
  N  0.484020840200  0.672119600261  0.434212340000  1  1  1
  N  0.576881000063  0.579259429859  0.434212360000  1  1  1
 Mn  0.452380609918  0.547619360370  0.434217410000  1  1  1
  S  0.524215923928  0.562667385603  0.662368594000  1  1  1
  O  0.564429378864  0.514308046926  0.692911289500  1  1  1
  O  0.454127779820  0.565862119455  0.701009063000  1  1  1
  O  0.586645774262  0.647944254679  0.628903574000  1  1  1
  O  0.473813927703  0.493771222421  0.595164639000  1  1  1
  O  0.454957875524  0.544862249305  0.544793652000  1  1  1
  H  0.509818697947  0.603938430737  0.551794811000  1  1  1
K_POINTS automatic
1 1 1 0 0 0
CELL_PARAMETERS angstrom
     17.2200000000       0.0000000000       0.0000000000
     -8.6100000000      14.9129574532       0.0000000000
      0.0000000000       0.0000000000      20.0000000000
HUBBARD (ortho-atomic) 
U     Mn-3d 5.00