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