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quantum-espresso/PP/examples/example06
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Paolo Giannozzi 121edf52c8 [Skip-CI] ATOMIC_POSITIONS and CELL_PARAMETERS cards without units are 
officially deprecated but there were several tests and examples using them
 		2019-02-23 22:45:29 +01:00
..
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 [Skip-CI] ATOMIC_POSITIONS and CELL_PARAMETERS cards without units are 2019-02-23 22:45:29 +01:00

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.