&CONTROL calculation = 'nscf' verbosity = 'high' prefix = 'si' outdir = './tmp' pseudo_dir = '../pseudo' tprnfor = .true. tstress = .true. / &SYSTEM ibrav = 2 A = 5.397607551 nbnd = 8 nat = 2 ntyp = 1 ecutwfc = 60 ecutrho = 640 occupations = 'fixed' / &ELECTRONS diagonalization = 'cg' diago_cg_maxiter = 200 diago_thr_init = 1.0d-10 conv_thr = 1.0d-10 / ATOMIC_SPECIES Si 28.085 Si.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS alat Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS automatic 24 24 24 0 0 0