&control
    calculation = 'vc-relax',
    restart_mode='from_scratch',
    prefix='FeS2',
    etot_conv_thr=5d-4,
    forc_conv_thr=5d-3,
    tstress = .true.,
    tprnfor = .true.,
    pseudo_dir = '../pseudo',
    outdir='./tmp',
    disk_io='low'
 /
&system
    ibrav=  1, celldm(1) =10.21, nat=  12, ntyp= 2,
    ecutwfc =70, ecutrho=600.0, occupations='smearing',
    lspinorb=.true., starting_magnetization=0.5, noncolin=.true.,
    smearing='methfessel-paxton', degauss=0.02, nr1=100, nr2=100, nr3=100
/
&electrons
    mixing_beta = 0.7
    conv_thr =  1.0d-4
/
&ions
   upscale=50.0
/
&cell
/
ATOMIC_SPECIES
Fe 55.845  Fe.rel-pbe-spn-kjpaw_psl.0.2.1.UPF
S 32.066 S.rel-pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Fe 0.0 0.0 0.0
Fe 0.5 0.5 0.0
Fe 0.5 0.0 0.5
Fe 0.0 0.5 0.5
S 0.389 0.389 0.389
S 0.889 0.111 0.611
S 0.611 0.889 0.111
S 0.111 0.611 0.889
S 0.611 0.611 0.611
S 0.111 0.889 0.389
S 0.389 0.111 0.889
S 0.889 0.389 0.111
K_POINTS {automatic}
5 5 5 0 0 0

