tuning SOC in PAW calculation

External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)

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zjuer
Posts: 42
Joined: Thu Feb 17, 2011 2:05 am

tuning SOC in PAW calculation

Post by zjuer » Sat Aug 17, 2013 5:51 am

Hello all,
In my PAW calculation I want to tune the spin-orbit coupling (SOC) effect from 0% (nonrelativistic) to 100%(relativistic) gradually. How can I realize this goal? I have read the tutorial of abinit about PAW calculation, I guess I have to modify the atompaw code to change the ratio of SOC effect and generate PAW pseudopotential with different SOC ratios, but am not sure. Is there anyone familair with this topic can help out? Many thanks.

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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: tuning SOC in PAW calculation

Post by jzwanzig » Sun Aug 18, 2013 1:20 pm

In abinit, PAW SOC calculations are done with the same PAW datasets as non-SOC calculations. There is a parameter, spnorbscl, that does what you want. See the input variables documentation for abinit.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com

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