Si Silicon &control calculation = 'md' nstep = 100 dt = 20 restart_mode = 'from_scratch' tstress = .true. tprnfor = .true. pseudo_dir = '../../../pp' outdir = '.' / &system ibrav = 1 celldm(1) = 10.26 nat = 8 ntyp = 1 ecutwfc = 50.0 input_dft = 'pbe' / &electrons mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 diagonalization = 'david' / &ions / ATOMIC_SPECIES Si 28.086 Si.pbe-rrkj.UPF ATOMIC_POSITIONS crystal Si 0.000 0.000 0.000 Si 0.253 0.253 0.253 Si 0.500 0.500 0.000 Si 0.753 0.753 0.253 Si 0.000 0.500 0.500 Si 0.253 0.753 0.753 Si 0.500 0.000 0.500 Si 0.753 0.253 0.753 K_POINTS gamma_only