Index of /espresso_v6.1/i386_linux26/qe-6.1/Examples/PHonon/example08
Name Last modified Size Description
Parent Directory 03-Mar-2017 02:09 -
run_xml_example 03-Mar-2017 01:46 10k
run_example 03-Mar-2017 01:46 6k
reference/ 03-Mar-2017 01:46 -
This example tests ph.x together with PAW.
The calculation proceeds as follows:
1) make a self-consistent calculation for C
(input=c.scf.in, output=c.scf.out).
2) make a phonon calculation for C at the Gamma point (input=c.phG.in,
output=c.phG.out).
3) make a phonon calculation for C at the X point (input=c.phX.in,
output=c.phX.out).
4) make a self-consistent calculation for ch4 in a small box
(input=ch4.scf.in, output=ch4.scf.out).
5) make a phonon calculation at the Gamma point (input=ch4.phG.in,
output=ch4.phG.out).