&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='MoS2',
pseudo_dir = './',
outdir='./'
forc_conv_thr = 1.0D-4 
/

&system
ibrav= 0, 
A=1.00, 
nat= 3, 
ntyp= 2,
ecutwfc =20.579612942,
occupations='smearing'
smearing = 'fermi-dirac'
degauss=1.0d-4
nbnd = 52
input_dft = 'hse'
noncolin= .TRUE.
lspinorb= .TRUE.
!nqx1 = 13
!nqx2 = 13
!nqx3 = 1
!x_gamma_extrapolation = .TRUE.
!exxdiv_treatment = 'gygi-baldereschi'
/

&electrons
diagonalization='cg'
electron_maxstep = 1000
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/

&IONS

/

&CELL

/

	ATOMIC_SPECIES
Mo	 84.000 	 Mo.rel-pbe-spn-kjpaw_psl.0.2.UPF
S	 32.000 	 S.rel-pbe-n-kjpaw_psl.0.1.UPF

	CELL_PARAMETERS alat
  3.21500   0.00000   0.00000
 -1.60750   2.78427   0.00000
  0.00000   0.00000  30.00000

	ATOMIC_POSITIONS alat
Mo  -0.01500        1.81900        3.30200
 S   1.59300        0.89100        4.89700
 S   1.59300        0.89100        1.70800
 
	K_POINTS automatic
13 13 1 0 0 0
