1&CONTROL
2  title = ' Silicon vbc',
3  calculation = 'cp',
4  restart_mode = 'restart',
5  ndr = 50,
6  ndw = 50,
7  nstep  = 50,
8  iprint = 50,
9  isave  = 50,
10  tstress = .TRUE.,
11  tprnfor = .TRUE.,
12  dt    = 12.0d0,
13  etot_conv_thr = 1.d-10,
14  prefix = 'si'
15  verbosity = 'medium'
16/
17
18&SYSTEM
19  ibrav = 14,
20  celldm(1) = 10.6,
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  nat = 8,
27  ntyp = 1,
28  nbnd = 16,
29  ecutwfc = 16.0,
30  ecfixed = 12.0,
31  qcutz = 12.0,
32  q2sigma = 4.0,
33  nr1b= 12, nr2b = 12, nr3b = 12,
34/
35
36&ELECTRONS
37  emass = 800.d0,
38  emass_cutoff = 2.0d0,
39  orthogonalization = 'ortho',
40  electron_dynamics = 'damp',
41  electron_damping = 0.1,
42  electron_velocities = 'zero',
43  ortho_max = 30
44/
45
46&IONS
47  ion_dynamics = 'none',
48  tranp(1) = .true.
49  amprp(1) = 0.1
50  ion_radius(1) = 0.8d0,
51/
52
53
54ATOMIC_SPECIES
55Si  28.08 Si.pz-vbc.UPF
56
57ATOMIC_POSITIONS (crystal)
58Si    0.00000     0.00000     0.00000
59Si    0.00000     0.50000     0.50000
60Si    0.50000     0.00000     0.50000
61Si    0.50000     0.50000     0.00000
62Si    0.25000     0.25000     0.25000
63Si    0.25000     0.75000     0.75000
64Si    0.75000     0.25000     0.75000
65Si    0.75000     0.75000     0.25000
66