quantum-espresso

History

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 refences for PW examples and smearing option changed from	2017-02-07 12:35:50 +00:00
README	Minor documentation updates	2014-12-16 09:16:56 +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 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).