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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)
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