&CONTROL calculation = 'vc-relax' prefix = 'al' pseudo_dir = '../pseudo' outdir = './tmp' tstress = .true. tprnfor = .true. etot_conv_thr = 1.0d-8 forc_conv_thr = 1.0d-5 nstep = 50 / &SYSTEM ibrav = 2 celldm(1) = 7.50 nat = 1 ntyp = 1 ecutwfc = 40 ecutrho = 160 occupations = 'smearing' smearing = 'mv' degauss = 0.02 nbnd = 6 / &ELECTRONS conv_thr = 1.0d-12 / &IONS ion_dynamics = 'bfgs' / &CELL cell_dynamics = 'bfgs' cell_dofree = 'ibrav' press = 0.0 press_conv_thr = 0.05 / ATOMIC_SPECIES Al 26.9815385 Al.pz-vbc.UPF ATOMIC_POSITIONS crystal Al 0.0 0.0 0.0 K_POINTS automatic 16 16 16 0 0 0