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
