&control calculation='scf' restart_mode='from_scratch', pseudo_dir = './', outdir='./OUT', prefix='MoSi2' tprnfor = .true., tstress = .true. / &system ibrav=6, celldm(1) =6.058464371, celldm(3) =2.447598253, nat=6, ntyp=2, ecutwfc =14.0 ecutrho =140 occupations ='smearing', smearing ='gaussian' , degauss =0.02 &electrons mixing_beta=0.5 diagonalization = 'david' diago_thr_init =1.D-2, diago_david_ndim =10 &Ions / ATOMIC_SPECIES Mo 95.94 Mo.pw91-n-van.UPF Si 28.0855 Si.pw91-n-van.UPF ATOMIC_POSITIONS (crystal) Mo 0.0 0.0 0.0 Mo 0.5 0.5 0.5 Si 0.0 0.0 0.333 Si 0.0 0.0 0.666 Si 0.5 0.5 0.166 Si 0.5 0.5 0.833 K_POINTS (automatic) 2 2 4 1 1 1