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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).
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