Index of /espresso_v6.1/i386_linux26/qe-6.1/Examples/PP/example04
Name Last modified Size Description
Parent Directory 03-Mar-2017 02:09 -
reference/ 03-Mar-2017 01:46 -
run_example 03-Mar-2017 01:46 4k
This example shows how to use bands.x to check the band symmetry of
fcc-Pt with a fully relativistic US-PP which includes spin-orbit effects.
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).