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33 lines
1005 B
Plaintext
33 lines
1005 B
Plaintext
This example shows how to use pw.x to calculate the total energy
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and the band structure of fcc-Pt with a fully relativistic US-PP
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which includes spin-orbit effects.
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The calculation proceeds as follows:
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1) make a self-consistent calculation for Pt (input=pt.scf.in,
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output=pt.scf.out).
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2) make a band structure calculation for Pt (input=pt.nscf.in,
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output=pt.nscf.out).
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REFERENCES:
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A. Dal Corso and A. Mosca Conte,
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Spin-orbit coupling with ultrasoft pseudopotentials: application to Au and Pt,
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Phys. Rev. B 71, 115106 (2005)
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A. Dal Corso,
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Projector augmented-wave method with spin-orbit coupling: applications to
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simple solids and zincblende-type semiconductors,
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Phys. Rev. B 86, 085135 (2012)
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A. Dal Corso,
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Projector augmented-wave method: application to relativistic
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spin-density functional theory,
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Phys. Rev. B 82, 075116 (2010).
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Pseudopotentials with spin-orbit and other tests:
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A. Dal Corso,
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Pseudopotentials periodic table: from H to Pu,
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Comp. Material Science 95, 337 (2014).
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