&control calculation = 'scf', prefix = 'quartz' pseudo_dir = './pseudo', outdir = './tmp/' / &system ibrav = 0, celldm(1) = 4.6415377, nat = 9, ntyp = 2, ecutwfc = 80.0, nosym = .true. / &electrons conv_thr = 1.0d-10 / ATOMIC_SPECIES Si 28.086 Si.pbe-n-kjpaw_psl.1.0.0.UPF O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Si 0.4701 0.0000 0.3333333333 Si 0.0000 0.4701 0.6666666667 Si -0.4701 -0.4701 0.0000000000 O 0.4139 0.2674 0.2144 O -0.2674 0.1465 0.5477333333 O -0.1465 -0.4139 0.8810666667 O 0.2674 0.4139 -0.2144 O 0.1465 -0.2674 0.4522666667 O -0.4139 -0.1465 0.1189333333 CELL_PARAMETERS alat 1.0000000 -1.7320581 0.0000000 1.0000000 1.7320581 0.0000000 0.0000000 0.0000000 2.2000000 K_POINTS automatic 4 4 4 1 1 1