[Pw_forum] Spin orbit coupling

[Giuseppe Mattioli]

Dear user
First of all sign your posts with name and scientific affiliation, please.

When you start using a new code you should read the documentation  
before computing.

Apart from the general documentation, there are several examples  
embedded in the QE distribution. Look into

your-path-to-QE/PW/examples/README

and you will find

example07:
     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.

Then look into the example directory

your-path-to-QE/PW/examples/example07/README

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).

and you will find the references to this kind of calculation

If you want to know the meaning of the variables in the input files,  
then look here

your-path-to-QE/Doc/INPUT_PW.txt

HTH

Giuseppe

Quoting tanmay chaki <tanmaychaki at gmail.com>:

> I am new in quantum espresso.pls help me how to calculate scf with  spin
> orbit coupling


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    Giuseppe Mattioli
    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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    I 00015 - Monterotondo Stazione (RM)
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