&CONTROL title = 'O2 Crystal', calculation = 'cp', restart_mode = 'restart', ndr = 53, ndw = 53, nstep = 100, iprint = 10, isave = 50, tstress = .TRUE., tprnfor = .TRUE., dt = 12.0d0, etot_conv_thr = 1.d-8, prefix = 'o2' verbosity = 'medium' / &SYSTEM ibrav = 14, celldm(1) = 12.0 celldm(2) = 1.0 celldm(3) = 1.0 celldm(4) = 0.0 celldm(5) = 0.0 celldm(6) = 0.0 nspin = 2, nbnd = 7 tot_magnetization = 2 nat = 2, ntyp = 1, ecutwfc = 30.0, ecutrho = 240.0, nr1b = 24, nr2b = 24, nr3b = 24 / &ELECTRONS emass = 900.d0, emass_cutoff = 2.8d0, orthogonalization = 'ortho', electron_dynamics = 'verlet', electron_velocities = 'zero', / &IONS ion_dynamics = 'verlet', ion_radius(1) = 1.0d0, ion_velocities = 'zero', / ATOMIC_SPECIES O 16.0d0 O.pbe-rrkjus.UPF ATOMIC_POSITIONS (bohr) O 3.260309 2.287244 5.163090 O 3.260309 2.287244 7.479148