quantum-espresso/examples/example22
dalcorso 058a3b362f Added an example to calculate the complex band structure
of Pt with spin-orbit.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1408 c92efa57-630b-4861-b058-cf58834340f0
2004-11-01 09:39:54 +00:00
..
reference Added an example to calculate the complex band structure 2004-11-01 09:39:54 +00:00
README Added an example to calculate the complex band structure 2004-11-01 09:39:54 +00:00
run_example Added an example to calculate the complex band structure 2004-11-01 09:39:54 +00:00

README

This example shows how to use pwnc.x to calculate the total energy
and the band structure of fcc-Pt with a fully relativistic US-PP
which includes spin-orbit effects.
It tests also pwcond.x for the calculation of complex bands of a 
system with spin-orbit.

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.band.in,
   output=pt.band.out).

3) make a self-consistent calculation for Pt in a tetragonal cell 
   (input=pt.tet.in, output=pt.tet.out).

4) make a calculation with pwcond for the complex bands at the Fermi
   level (input=pt.cond.in, output=pt.cond.out).