scf.in

&control
    restart_mode='from_scratch'
    wf_collect = .false.
    prefix='cc'
    pseudo_dir =
    '/projects/academic/hachmann/krishnendu/SOFTWARES/ESPRESSO/'
    outdir=
    '/projects/academic/hachmann/krishnendu/SOFTWARES/ESPRESSO/'
    tprnfor = .true.
    tstress = .true.
    calculation = 'scf'
    title = 'WS2-hex'
/
&system
    ecutwfc = 150.0
    ecutrho = 600.0
    occupations = 'smearing'
    degauss = 0.005
    ibrav = 4
    celldm(1) = 12.06
    celldm(3) = 3.175
    nat = 12
    ntyp = 3
    lspinorb = .true.
    noncolin = .true.
/
&electrons
   diagonalization = 'david'
   diago_david_ndim = 4
   diago_full_acc = .true.
   electron_maxstep = 500
   mixing_beta = 0.05
   conv_thr = 1.0d-5
 /
&ions
 /
&cell
 /
ATOMIC_SPECIES
W  183.84  W.rel-pw91-spn-rrkjus_psl.0.2.3.UPF
Mo  95.94  Mo.rel-pw91-spn-rrkjus_psl.0.3.0.UPF
S   32.07  S.rel-pw91-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Mo 0.167 0.333 0.250
W  0.167 0.833 0.250
W  0.667 0.333 0.250
Mo 0.667 0.833 0.250
S  0.333 0.167 0.171
S  0.333 0.167 0.329
S  0.333 0.667 0.171
S  0.333 0.667 0.329
S  0.833 0.167 0.171
S  0.833 0.167 0.329
S  0.833 0.667 0.171
S  0.833 0.667 0.329
K_POINTS automatic
5 5 1 0 0 0