&CONTROL calculation = 'relax' etot_conv_thr = 1.0d-7 forc_conv_thr = 1.0d-4 nstep = 40 prefix = 'si' outdir = './tmp' pseudo_dir = '../pseudo' tprnfor = .true. tstress = .true. / &SYSTEM ibrav = 2 A = 5.397607551 nat = 2 ntyp = 1 ecutwfc = 60 ecutrho = 640 occupations = 'fixed' / &ELECTRONS conv_thr = 1.0d-10 / &IONS ion_dynamics = 'bfgs' / ATOMIC_SPECIES Si 28.085 Si.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS alat Si 0.00 0.00 0.00 0 0 0 Si 0.27 0.25 0.25 1 1 1 K_POINTS automatic 8 8 8 0 0 0