mirror of https://gitlab.com/QEF/q-e.git
32 lines
1.2 KiB
Plaintext
32 lines
1.2 KiB
Plaintext
This example tests pw.x and ph.x in several cases that require the
|
|
noncollinear or the spin-orbit part of the code together with the gga.
|
|
ph.x is used to calculate the phonons at X and Gamma of fcc-Pt with gga,
|
|
and to calculate the phonons at X and Gamma of fcc-Ni to test the magnetic
|
|
case with gga with or without spin-orbit.
|
|
|
|
The calculation proceeds as follows:
|
|
|
|
1) make a self-consistent calculation for fcc-Pt
|
|
(input=pt.scf.in, output=pt.scf.out).
|
|
|
|
2) make a phonon calculation at the Gamma point (input=pt.phG.in,
|
|
output=pt.phG.out).
|
|
|
|
3) make a phonon calculation at X (input=pt.phX.in, output=pt.phX.out).
|
|
|
|
4) make a self-consistent calculation for fcc-Ni in the noncollinear case
|
|
(input=ni.scf.in, output=ni.scf.out).
|
|
|
|
5) make a phonon calculation at the Gamma point (input=ni.phG.in,
|
|
output=ni.phG.out).
|
|
|
|
6) make a phonon calculation at X (input=ni.phX.in, output=ni.phX.out).
|
|
|
|
7) make a self-consistent calculation for fully relativistic fcc-Ni
|
|
(input=ni_so.scf.in, output=ni_so.scf.out).
|
|
|
|
8) make a phonon calculation at the Gamma point (input=ni_so.phG.in,
|
|
output=ni_so.phG.out).
|
|
|
|
9) make a phonon calculation at X (input=ni_so.phX.in, output=ni_so.phX.out).
|