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.fortm...@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@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@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *P.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics * *Indian Institute of Technology* *Hyderabad*
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