&CONTROL
    calculation   = "relax"
    dipfield      = .TRUE.
    etot_conv_thr =  0.001
    forc_conv_thr =  0.001
    max_seconds   =  518400.0
    nstep         =  201
    pseudo_dir    = "C:\Users\Univ of San Carlos\.nanolabo\.pseudopot"
    restart_mode  = "from_scratch"
    tefield       = .TRUE.
    verbosity     = "low"
/

&SYSTEM
    a                         =  5.566
    angle1(1)                 =  0.0
    angle1(2)                 =  0.0
    angle1(3)                 =  0.0
    angle2(1)                 =  0.0
    angle2(2)                 =  0.0
    angle2(3)                 =  0.0
    c                         =  34.4236
    degauss                   =  0.0146997
    eamp                      =  0.001
    ecutrho                   =  780.0
    ecutwfc                   =  44.0992
    edir                      =  3
    emaxpos                   =  0.95
    eopreg                    =  0.05
    esm_bc                    = "pbc"
    ibrav                     =  6
    nat                       =  17
    nspin                     =  2
    ntyp                      =  3
    occupations               = "smearing"
    smearing                  = "methfessel-paxton"
    starting_magnetization(1) =  0.3333
    starting_magnetization(2) =  0.3125
    starting_magnetization(3) =  0.1
/

&ELECTRONS
    conv_thr         =  1.0e-4
    diagonalization  = "rmm"
    electron_maxstep =  1001
    mixing_beta      =  0.11505376
    mixing_mode      = "local-TF"
    mixing_ndim      =  10
    startingpot      = "file"
    startingwfc      = "file"
/

&IONS
    ion_dynamics = "bfgs"
/

&CELL
/

K_POINTS {automatic}
 8  8  1  0 0 0

ATOMIC_SPECIES
Mn     54.93805  Mn.pbe-spn-kjpaw_psl.1.0.0.UPF
Pt    195.07800  Pt.pbe-spn-kjpaw_psl.1.0.0.UPF
H       1.00794  H.pbe-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
Pt      0.250011   0.250008   0.571984
Mn      0.999611   0.999958   0.522538
Mn      0.250000   0.250000   0.479468  0 0 0
Mn      0.000000   0.000000   0.438404  0 0 0
Pt      0.249974   0.750032   0.571694
Mn      0.997751   0.501940   0.524938
Mn      0.250000   0.750000   0.479468  0 0 0
Mn      0.000000   0.500000   0.438404  0 0 0
Pt      0.749993   0.250019   0.571789
Mn      0.502230   0.998089   0.524935
Mn      0.750000   0.250000   0.479468  0 0 0
Mn      0.500000   0.000000   0.438404  0 0 0
Pt      0.750005   0.750035   0.572269
Mn      0.500312   0.500170   0.522543
Mn      0.750000   0.750000   0.479468  0 0 0
Mn      0.500000   0.500000   0.438404  0 0 0
H       0.250029   0.249946   0.618353


