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	updated examples for post-processing	2017-02-08 10:45:16 +00:00
README	example_vwdDF moved to PW/examples/example_vwdDF	2012-01-09 15:27:30 +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 tests pw.x and ph.x for the noncollinear/spin-orbit case and PAW.

The calculation proceeds as follows:

1) make a self-consistent calculation for bcc-Fe
   (input=Fe.scf_pbe.in, output=Fe.scf_pbe.out).

2) make a band calculation for bcc-Fe
   (input=Fe.band_pbe.in, output=Fe.band_pbe.out).

3) make a band plot for bcc-Fe
   (input=Fe.bands.in, output=Fe.bands.out).

The band plot is in reference/gnuplot.ps.