 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='cumnas',
    pseudo_dir='/storage/condgrp/danielk/qe/pots',
    outdir='/storage/condgrp/danielk/qe/CuMnAs/out',
    verbosity='high'
 /
 &system    
    nat=  6, ntyp= 4,ibrav=0,
    ecutwfc = 100.0, 
    noncolin = .true.,
    lspinorb = .true.,
    starting_magnetization(1)=0.0,
    starting_magnetization(2)=0.0,
    starting_magnetization(3)=-1.0,
    starting_magnetization(4)=1.0,
    constrained_magnetization='atomic',
    nbnd=76,
    lambda=10.0d0,
/
 &electrons
    diagonalization='davidson'
    mixing_mode = 'local-TF',
    mixing_beta = 0.7d0,
    diago_full_acc=.true.,
    conv_thr=1.0d-3,
 /
CELL_PARAMETERS {angstrom}
 3.8     0.0      0.0
 0.0      3.8      0.0 
 0.0      0.0      6.32

ATOMIC_SPECIES
As 1.0 As.rel-pbesol-n-kjpaw_psl.0.2.UPF
Cu 1.0 Cu.rel-pbesol-dn-kjpaw_psl.0.2.UPF
Mn1 1.0 Mn.rel-pbesol-spn-kjpaw_psl.0.3.1.UPF
Mn2 1.0 Mn.rel-pbesol-spn-kjpaw_psl.0.3.1.UPF
ATOMIC_POSITIONS {crystal}
As 0.00000    0.50000    0.735
As 0.50000    0.00000    0.265
Cu 0.50000    0.50000    0.00000
Cu 0.00000    0.00000    0.00000
Mn1 0.00000    0.50000    0.336
Mn2 0.50000    0.00000    0.664

K_POINTS {automatic}
 2 2 2 0 0 0

