quantum-espresso

History

Paolo Giannozzi 6148f5e5c5 Obscure line present in all examples replaced with a much simpler one. See https://stackoverflow.com/questions/50148175/what-does-cd-echo-0-sed-s-1-do-in-bash-script Note: some trailing blanks have been removed as well by the script I used. Use "git diff -b" to see only the true changes.		2022-09-03 11:53:33 +02:00
..
reference	Some examples updated	2019-11-12 17:47:22 +00:00
README	Some examples updated	2019-11-12 17:47:22 +00:00
run_example	Obscure line present in all examples replaced with a much simpler one.	2022-09-03 11:53:33 +02:00

README

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.
It also computes the DOS and wavefunctions projected on atomic states.

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) use the projwfc.x program to compute the DOS projected on atomic states
  (input=pt.pdos.in, output=pt.pdos.out).