1&CONTROL 2 title = 'O2 Crystal', 3 calculation = 'cp', 4 restart_mode = 'restart', 5 ndr = 53, 6 ndw = 53, 7 nstep = 100, 8 iprint = 10, 9 isave = 50, 10 tstress = .TRUE., 11 tprnfor = .TRUE., 12 dt = 12.0d0, 13 etot_conv_thr = 1.d-8, 14 prefix = 'o2' 15 verbosity = 'medium' 16/ 17 18&SYSTEM 19 ibrav = 14, 20 celldm(1) = 12.0 21 celldm(2) = 1.0 22 celldm(3) = 1.0 23 celldm(4) = 0.0 24 celldm(5) = 0.0 25 celldm(6) = 0.0 26 nspin = 2, 27 nbnd = 7 28 tot_magnetization = 2 29 nat = 2, 30 ntyp = 1, 31 ecutwfc = 30.0, 32 ecutrho = 240.0, 33 nr1b = 24, nr2b = 24, nr3b = 24 34/ 35 36&ELECTRONS 37 emass = 900.d0, 38 emass_cutoff = 2.8d0, 39 orthogonalization = 'ortho', 40 electron_dynamics = 'verlet', 41 electron_velocities = 'zero', 42 ortho_max = 30 43/ 44 45&IONS 46 ion_dynamics = 'verlet', 47 ion_radius(1) = 1.0d0, 48 ion_velocities = 'zero', 49/ 50 51ATOMIC_SPECIES 52 O 16.0d0 O.pbe-rrkjus.UPF 53 54ATOMIC_POSITIONS (bohr) 55O 3.260309 2.287244 5.163090 56O 3.260309 2.287244 7.479148 57