&control calculation = 'scf' restart_mode = 'from_scratch' prefix = 'si' tstress = .false. tprnfor = .true. outdir = '/home/jyhuang/WS_QE/scratch/' , wfcdir = '/home/jyhuang/WS_QE/scratch/' , pseudo_dir = '/home/jyhuang/WS_QE/pseudo/' , / &system ibrav = 2 celldm(1) = 10.31335 nat = 2 ntyp = 1 ecutwfc = 25 / &electrons diagonalization = 'david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.e-8 / ATOMIC_SPECIES Si 28.0855 Si.pbe-hgh.UPF ATOMIC_POSITIONS alat Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS automatic 4 4 4 1 1 1