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

[Peram sreenivasa reddy]

Dear Carsten Fortmann,

Thank you very much  for you help. I will go through it and get back to you
for further steps.

Thanking you .

On Mon, Mar 2, 2015 at 3:27 AM, Carsten Fortmann <
carsten.fortmann at quantumwise.com> wrote:

> 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 ..
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
> --
> Carsten Fortmann
> Scientific Software Developer
> QuantumWise A/S
> Lersø Parkalle
> 2100 Copenhagen
> Denmark
>
> Phone: +45 699 01 888
> Fax:   +45 698 02 801
> skype: carsten.fortmann
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150302/17d7ec75/attachment.html>