&control calculation='scf' restart_mode='from_scratch', outdir = './tmp' pseudo_dir = '/home/lambert/pseudos/' prefix = "mos2" wf_collect=.true. / &system ibrav = 4, celldm(1) = 5.97, celldm(3)= 5.00, nat= 3, ntyp= 2, ecutwfc = 40 / &electrons diagonalization='david' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Mo 95.94 mo.val4s4p.pz.UPF S 32.06 S_tm_pz.cpi.UPF ATOMIC_POSITIONS (bohr) Mo 2.985000000 8.616950000 29.060361214 S 5.970000000 6.893560000 26.114151235 S 5.970000000 6.893560000 32.006707551 K_POINTS automatic 6 6 1 0 0 0