mirror of https://gitlab.com/QEF/q-e.git
29 lines
1.1 KiB
Plaintext
29 lines
1.1 KiB
Plaintext
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This example illustrates how to use pw.x and postprocessing codes
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- to make a contour plot in the [110] plane of the charge density for Si
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- to plot the band structure of Si
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The calculation proceeds as follows (for the meaning of the cited input
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variables see the appropriate INPUT_* file)
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1) make a self-consistent calculation (input=si.scf.in,
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output=si.scf.out)
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2) run the postprocessing program pp.x (input=si.pp_rho.in,
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output=si.pp_rho.out) in order to extract a 2D cut of
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the charge density. See INPUT_PP for details of the input.
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3) run plotrho.x program (input=si.plotrho.in, output=si.plotrho.out)
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in order to produce a postscript file: si.rho.ps.
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4) make a non self-consistent calculation including more bands (nbnd=8).
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(input=si.band.in, output=si.band.out)
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5) run program bands.x that extracts the eigenvalues, tries to
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determine the correct crossing (based on the character of the
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bands), writes bands to a file (sibands.dat).
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(input=si.bands.in, output=si.bands.out)
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6) run program plotband.x that reads the file produced by bands.x
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and produces a postscript plot file (sibands.ps)
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