[Pw_forum] Reg: Need of Full relativistic PS for SOC calculations

[Carsten Fortmann]

have a look at the sg15 database for optimized normconserving vanderbilt
pseudopotentials (onsvpsp)
http://fpmd.ucdavis.edu/qso/potentials/sg15_oncv/

under elements/ you'll find for each element you want the pseudo in upf
format ready to use in pwscf AND the input file (*.dat) that was used to
make the pseudopotential. these pseudopotentials are scalar
relativistic. to make them fully relativistic, you'll have to run the
same input file
through the onsvpsp code by don hamann. you'll find the oncvpsp code
here:

http://www.mat-simresearch.com/oncvpsp-3.0.0.tar.gz

after extracting the archive, and compiling the code (works best on a
linux/unix machine), you'll find the script run_r.sh in the tests
directory. run that script together with the sg15 input file and you'll
get a well optimized fully relativistic pseudopotential.

hth, carsten


On 02/28/2015 07:10 PM, Peram sreenivasa reddy wrote:
> Dear Forum,
> 
> I want to do phonon calculations with including Spin orbit coupling.
> 
> Is there any possibility to get full relativistic Norm-conserving pseudo
> potentials.
> 
> My systems containing Sc, Al, In, Au, Pb, Sn and Pd atoms.
> 
> All suggestions are accepted.
> 
> Thank you in advance ..
> 
> 
> 
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Carsten Fortmann
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