1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
|
This example shows how to use pw.x to calculate the total energy
and the band structure of fcc-Pt with a fully relativistic US-PP
which includes spin-orbit effects.
It tests pwcond.x for the calculation of the complex bands and of the
transmission of a system with spin-orbit.
It tests ph.x for the calculation of the phonons in the spin-orbit case.
The calculation proceeds as follows:
1) make a self-consistent calculation for Pt (input=pt.scf.in,
output=pt.scf.out).
2) make a band structure calculation for Pt (input=pt.nscf.in,
output=pt.nscf.out).
3) use the bands.x program to check the band symmetry (input=pt.bands.in,
output=pt.bands.out).
4) make a self-consistent calculation for fcc-Pt with few k-points
(input=pt.scf_ph.in, output=pt.scf_ph.out).
5) make a phonon calculation at the Gamma point (input=pt.ph.in,
output=pt.ph.out).
6) make a phonon calculation at X (input=pt.phX.in, output=pt.phX.out).
7) make a self-consistent calculation for Pt in a tetragonal cell
(input=pt.tet.in, output=pt.tet.out).
8) make a calculation with pwcond.x for the complex bands at the Fermi
level (input=pt.cond.in, output=pt.cond.out).
9) make a self-consistent calculation for Pt in a tetragonal cell with 4 atoms
(input=pt4.in, output=pt4.out).
10) make a calculation of transmission with pwcond.x, with the cell calculated
at point 9 (input=pt.cond_t.in, output=pt.cond_t.out).
|
