&control
  calculation = 'scf'
  restart_mode = 'from_scratch',
  pseudo_dir = '/home/ashkan/home/Softwares/espresso/pseudo/',
  prefix = 'mos2' ,
  wf_collect = .true.
  verbosity = 'high'
  outdir = './'
/
&system
 ibrav = 4,
 celldm(1) = 5.9735,
 celldm(3) = 5,
 nat = 3,
 ntyp = 2,
 ecutwfc = 90.0,
 ecutrho = 360.0,
 occupations = 'smearing'
 smearing = 'gauss'
 degauss = 0.01
/
&electrons
 mixing_beta = 0.7
 conv_thr = 1.0d-8
 mixing_mode = 'local-TF'
/
ATOMIC_SPECIES
Mo 42.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF
S  16.0 S.pbe-n-rrkjus_psl.0.1.UPF

ATOMIC_POSITIONS (alat)
Mo       0.000000000  -0.000000000   0.000000000
S        0.000000000   0.577350269   0.447648574
S        0.000000000   0.577350269  -0.447648574

K_POINTS {automatic}
12 12 12 0 0 0
