&control calculation = 'nscf', prefix = 'Ge_diam', pseudo_dir = 'D:\QE_5\pseudo\' / &system ibrav = 2, celldm(1) = 10.690841, nat = 2, ntyp = 1, ecutwfc = 20, occupations='tetrahedra', / &electrons mixing_beta = 0.7 / ATOMIC_SPECIES Ge 73.630 Ge.pbe-kjpaw.UPF ATOMIC_POSITIONS (alat) Ge 0.0 0.0 0.0 Ge 0.25 0.25 0.25 K_POINTS (automatic) 24 24 24 1 1 1