&CONTROL calculation = "scf" , restart_mode='from_scratch', prefix = 'H' , disk_io = 'minimal' , verbosity = 'low' , nstep = 100 , tstress = .true. , tprnfor = .true. , forc_conv_thr = 1.0D-4, etot_conv_thr = 1.0D-5, dt = 300 , pseudo_dir = '.', wf_collect=.true., / &SYSTEM ibrav=1, celldm(1) = 18.903591682419659, nat= 1, ntyp= 1, nosym = .false., ecutwfc = 150, occupations='smearing', degauss=0.05, / &ELECTRONS diagonalization = 'cg' , electron_maxstep = 150, / ATOMIC_SPECIES H 1.011 H.pz-vbc.UPF ATOMIC_POSITIONS crystal H 0 0 0 K_POINTS automatic 1 1 1 0 0 0