Index of /espresso_v6.1/i386_linux26/qe-6.1/Examples/PWCOND/example02

 Name                    Last modified       Size  Description

 Parent Directory        03-Mar-2017 02:09      -  
 reference/              03-Mar-2017 01:46      -  
 run_example             03-Mar-2017 01:46     5k  
 run_xml_example         03-Mar-2017 01:46     8k  

This example shows how to use pw.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 pwcond.x for the calculation of the complex bands and of the
transmission of a system with spin-orbit.
It tests ph.x for the calculation of the phonons in the spin-orbit case.

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) make a self-consistent calculation for fcc-Pt with few k-points
   (input=pt.scf_ph.in, output=pt.scf_ph.out).

5) make a phonon calculation at the Gamma point (input=pt.ph.in,
   output=pt.ph.out).

6) make a phonon calculation at X (input=pt.phX.in, output=pt.phX.out).

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

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

9) make a self-consistent calculation for Pt in a tetragonal cell with 4 atoms
  (input=pt4.in, output=pt4.out).

10) make a calculation of transmission with pwcond.x, with the cell calculated
    at point 9 (input=pt.cond_t.in, output=pt.cond_t.out).