&control calculation = 'scf' restart_mode='from_scratch', prefix='Na6Si34', pseudo_dir = '/home/gryko/Psps/' outdir='tmp' / &system ibrav = 0, celldm(1) = 27.6278, nat = 40, ntyp = 2, ecutwfc = 30, / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Na 23.00 Si 28.08 CELL_PARAMETERS 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 ATOMIC_POSITIONS Na 0 0 0 Na 0.375 0.375 0.375 Na 0 0.5 0 Na 0 0 0.5 Na 0.625 0.625 0.625 Na 0.5 0 0 Si 0.125 0.125 0.125 Si 0.781 0.781 0.781 Si 0.781 0.781 0.157 Si 0.629 0.629 0.005 Si 0.629 0.629 0.237 Si 0.995 0.763 0.371 Si 0.875 0.875 0.875 Si 0.219 0.219 0.219 Si 0.157 0.781 0.781 Si 0.781 0.157 0.781 Si 0.219 0.219 0.843 Si 0.219 0.843 0.219 Si 0.843 0.219 0.219 Si 0.005 0.629 0.629 Si 0.629 0.005 0.629 Si 0.371 0.371 0.995 Si 0.371 0.995 0.371 Si 0.995 0.371 0.371 Si 0.237 0.629 0.629 Si 0.629 0.237 0.629 Si 0.371 0.371 0.763 Si 0.371 0.763 0.371 Si 0.763 0.371 0.371 Si 0.371 0.995 0.763 Si 0.763 0.371 0.995 Si 0.237 0.005 0.629 Si 0.005 0.629 0.237 Si 0.629 0.237 0.005 Si 0.005 0.237 0.629 Si 0.629 0.005 0.237 Si 0.237 0.629 0.005 Si 0.763 0.995 0.371 Si 0.995 0.371 0.763 Si 0.371 0.763 0.995 K_POINTS AUTOMATIC 2 2 2