quantum-espresso/PP/examples/example04
Paolo Giannozzi b96b2b33f5 Some examples updated 2019-11-12 17:47:22 +00:00
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reference Some examples updated 2019-11-12 17:47:22 +00:00
README Some examples updated 2019-11-12 17:47:22 +00:00
run_example Some examples updated 2019-11-12 17:47:22 +00:00

README

This example shows how to use bands.x to check the band symmetry of
fcc-Pt with a fully relativistic US-PP which includes spin-orbit effects.
It also computes the DOS and wavefunctions projected on atomic states.

The calculation proceeds as follows:

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

2) make a band structure calculation for Pt (input=pt.nscf.in,
   output=pt.nscf.out).

3) use the bands.x program to check the band symmetry (input=pt.bands.in,
   output=pt.bands.out).

4) use the projwfc.x program to compute the DOS projected on atomic states
  (input=pt.pdos.in, output=pt.pdos.out).