Index of /espresso_v6.1/i386_linux26/qe-6.1/Examples/PW/example07

      Name                    Last modified       Size  Description


[DIR] Parent Directory        03-Mar-2017 02:09      -  
[DIR] reference/              03-Mar-2017 01:46      -  
[   ] run_example             03-Mar-2017 01:46     4k  

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.

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).

REFERENCES: 

A. Dal Corso and A. Mosca Conte, 
Spin-orbit coupling with ultrasoft pseudopotentials: application to Au and Pt,
Phys. Rev. B 71, 115106 (2005)

A. Dal Corso, 
Projector augmented-wave method with spin-orbit coupling: applications to 
simple solids and zincblende-type semiconductors, 
Phys. Rev. B 86, 085135 (2012)

A. Dal Corso, 
Projector augmented-wave method: application to relativistic
spin-density functional theory, 
Phys. Rev. B 82, 075116 (2010).

Pseudopotentials with spin-orbit and other tests:
A. Dal Corso, 
Pseudopotentials periodic table: from H to Pu,
Comp. Material Science 95, 337 (2014).