1&CONTROL
2  title = ' Silicon vbc',
3  calculation = 'cp',
4  restart_mode = 'from_scratch',
5  ndr = 50,
6  ndw = 50,
7  nstep  = 200,
8  iprint = 100,
9  isave  = 100,
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  ion_radius(1) = 0.8d0,
49/
50
51
52ATOMIC_SPECIES
53Si  28.08 Si.pz-vbc.UPF
54
55ATOMIC_POSITIONS (crystal)
56Si    0.00000     0.00000     0.00000
57Si    0.00000     0.50000     0.50000
58Si    0.50000     0.00000     0.50000
59Si    0.50000     0.50000     0.00000
60Si    0.25000     0.25000     0.25000
61Si    0.25000     0.75000     0.75000
62Si    0.75000     0.25000     0.75000
63Si    0.75000     0.75000     0.25000
64