 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='PtSe2',
    pseudo_dir = './',
    outdir='./',
    tstress = .true.
    tprnfor = .true.
 /
 &system
    ibrav= 12,
    celldm(1)= 7.09991,
    celldm(2)= 1,
    celldm(3)= 1.26657,
    celldm(4)= 0.5,
    nat= 3, ntyp= 2,
    ecutwfc = 10
    ecutrho = 100
    occupations='smearing', smearing='gaussian', degauss=0.001
 /
 &electrons
    conv_thr =  1.0d-9
    mixing_beta = 0.7
 /
 &ions
 /
ATOMIC_SPECIES
 Pt  195.09  Pt.pz-nd-rrkjus.UPF
 Se  78.96  Se.pz-n-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS (crystal)
Pt       0.333333333   0.333333333   0.000000000   
Se       0.666666667   0.666666667   0.267192        
Se       1.000000000   0.000000000  -0.267192        
K_POINTS automatic
8 8 6 1 1 1
