&CONTROL
    calculation   = "relax"
    forc_conv_thr =  1.00000e-03
    nstep         = 1000
    pseudo_dir    = "/home/linux/Ceramic_alloy/part1_DFT/PP"
    outdir        = './316L'
/

&SYSTEM
    a                         =  1.09667e+01
    degauss                   =  1.00000e-02
    ecutrho                   =  3.25000e+02
    ecutwfc                   =  3.50000e+01
    ibrav                     = 1
    nat                       = 108
    nspin                     = 2
    ntyp                      = 3
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  2.00000e-01
    starting_magnetization(2) =  2.00000e-01
    starting_magnetization(3) =  2.00000e-01
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    electron_maxstep = 2000
    mixing_beta      =  1.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

&IONS
    ion_dynamics = "bfgs"
/

&CELL
    cell_dynamics = "bfgs"
    cell_dofree   = "ibrav"
/

K_POINTS {gamma}

ATOMIC_SPECIES
Fe   55.84500  Fe_PAW_PBE.upf
Ni   58.69300  Ni_PAW_PBE.upf
Cr   51.99610  Cr_PAW_PBE.upf

ATOMIC_POSITIONS {angstrom}
Fe    0.000000   0.000000   0.000000
Fe    0.000000   1.827776   1.827776
Cr    1.827776   0.000000   1.827776
Fe    1.827776   1.827776   0.000000
Ni    0.000000   0.000000   3.655551
Fe    0.000000   1.827776   5.483327
Fe    1.827776   0.000000   5.483327
Fe    1.827776   1.827776   3.655551
Fe    0.000000   0.000000   7.311102
Cr    0.000000   1.827776   9.138878
Fe    1.827776   0.000000   9.138878
Fe    1.827776   1.827776   7.311102
Fe    0.000000   3.655551   0.000000
Cr    0.000000   5.483327   1.827776
Ni    1.827776   3.655551   1.827776
Fe    1.827776   5.483327   0.000000
Fe    0.000000   3.655551   3.655551
Fe    0.000000   5.483327   5.483327
Fe    1.827776   3.655551   5.483327
Ni    1.827776   5.483327   3.655551
Fe    0.000000   3.655551   7.311102
Fe    0.000000   5.483327   9.138878
Cr    1.827776   3.655551   9.138878
Ni    1.827776   5.483327   7.311102
Fe    0.000000   7.311102   0.000000
Fe    0.000000   9.138878   1.827776
Fe    1.827776   7.311102   1.827776
Fe    1.827776   9.138878   0.000000
Fe    0.000000   7.311102   3.655551
Cr    0.000000   9.138878   5.483327
Fe    1.827776   7.311102   5.483327
Fe    1.827776   9.138878   3.655551
Cr    0.000000   7.311102   7.311102
Fe    0.000000   9.138878   9.138878
Ni    1.827776   7.311102   9.138878
Fe    1.827776   9.138878   7.311102
Fe    3.655551   0.000000   0.000000
Fe    3.655551   1.827776   1.827776
Fe    5.483327   0.000000   1.827776
Fe    5.483327   1.827776   0.000000
Ni    3.655551   0.000000   3.655551
Cr    3.655551   1.827776   5.483327
Fe    5.483327   0.000000   5.483327
Fe    5.483327   1.827776   3.655551
Cr    3.655551   0.000000   7.311102
Fe    3.655551   1.827776   9.138878
Fe    5.483327   0.000000   9.138878
Fe    5.483327   1.827776   7.311102
Cr    3.655551   3.655551   0.000000
Fe    3.655551   5.483327   1.827776
Fe    5.483327   3.655551   1.827776
Fe    5.483327   5.483327   0.000000
Fe    3.655551   3.655551   3.655551
Cr    3.655551   5.483327   5.483327
Ni    5.483327   3.655551   5.483327
Fe    5.483327   5.483327   3.655551
Cr    3.655551   3.655551   7.311102
Fe    3.655551   5.483327   9.138878
Ni    5.483327   3.655551   9.138878
Fe    5.483327   5.483327   7.311102
Fe    3.655551   7.311102   0.000000
Fe    3.655551   9.138878   1.827776
Ni    5.483327   7.311102   1.827776
Fe    5.483327   9.138878   0.000000
Fe    3.655551   7.311102   3.655551
Cr    3.655551   9.138878   5.483327
Fe    5.483327   7.311102   5.483327
Fe    5.483327   9.138878   3.655551
Fe    3.655551   7.311102   7.311102
Cr    3.655551   9.138878   9.138878
Ni    5.483327   7.311102   9.138878
Fe    5.483327   9.138878   7.311102
Fe    7.311102   0.000000   0.000000
Fe    7.311102   1.827776   1.827776
Fe    9.138878   0.000000   1.827776
Cr    9.138878   1.827776   0.000000
Fe    7.311102   0.000000   3.655551
Fe    7.311102   1.827776   5.483327
Fe    9.138878   0.000000   5.483327
Cr    9.138878   1.827776   3.655551
Fe    7.311102   0.000000   7.311102
Fe    7.311102   1.827776   9.138878
Cr    9.138878   0.000000   9.138878
Fe    9.138878   1.827776   7.311102
Fe    7.311102   3.655551   0.000000
Cr    7.311102   5.483327   1.827776
Ni    9.138878   3.655551   1.827776
Fe    9.138878   5.483327   0.000000
Fe    7.311102   3.655551   3.655551
Cr    7.311102   5.483327   5.483327
Fe    9.138878   3.655551   5.483327
Fe    9.138878   5.483327   3.655551
Cr    7.311102   3.655551   7.311102
Fe    7.311102   5.483327   9.138878
Fe    9.138878   3.655551   9.138878
Ni    9.138878   5.483327   7.311102
Fe    7.311102   7.311102   0.000000
Fe    7.311102   9.138878   1.827776
Fe    9.138878   7.311102   1.827776
Ni    9.138878   9.138878   0.000000
Cr    7.311102   7.311102   3.655551
Fe    7.311102   9.138878   5.483327
Fe    9.138878   7.311102   5.483327
Fe    9.138878   9.138878   3.655551
Fe    7.311102   7.311102   7.311102
Ni    7.311102   9.138878   9.138878
Cr    9.138878   7.311102   9.138878
Fe    9.138878   9.138878   7.311102


