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	example05 moved to PP/examples/example01	2012-01-09 14:45:45 +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 illustrates how to use pw.x and postprocessing codes
- to make a contour plot in the [110] plane of the charge density for Si
- to plot the band structure of Si

The calculation proceeds as follows (for the meaning of the cited input
variables see the appropriate INPUT_* file)

1) make a self-consistent calculation (input=si.scf.in,
   output=si.scf.out)

2) run the postprocessing program pp.x (input=si.pp_rho.in, 
   output=si.pp_rho.out) in order to extract a 2D cut of 
   the charge density. See INPUT_PP for details of the input.

3) run plotrho.x program (input=si.plotrho.in, output=si.plotrho.out)
   in order to produce a postscript file: si.rho.ps.

4) make a non self-consistent calculation including more bands (nbnd=8). 
   (input=si.band.in, output=si.band.out) 

5) run program bands.x that extracts the eigenvalues, tries to 
   determine the correct crossing (based on the character of the 
   bands), writes bands to a file (sibands.dat). 
   (input=si.bands.in, output=si.bands.out) 

6) run program plotband.x that reads the file produced by bands.x
   and produces a postscript plot file (sibands.ps)