Dear Ashkan, For pseudopotential generation take a look at these notes by Paolo Giannozzi http://www.quantum-espresso.org/wp-content/uploads/Doc/pseudo-gen.pdf I you don't have very good reasons to use BLYP you could try PBE instead Best, Dario Rocca
On Thu, Nov 24, 2016 at 5:27 PM, ashkan shekaari <[email protected]> wrote: > Dear Dario, > > Thank you so much for your quick response. But how could I generate a blyp > pseudo potential for Mo? There does not exist such a file in QE download > page. > > On Nov 24, 2016 7:16 PM, "dario rocca" <[email protected]> wrote: > >> Dear Ashkan >> not necessary but strongly recommended >> Best, >> Dario Rocca >> >> On Thu, Nov 24, 2016 at 2:08 PM, ashkan shekaari <[email protected]> >> wrote: >> >>> Dear experts, >>> >>> is it necessary to use blyp pseudopotentials when input_dft is set to >>> blyp? >>> *--* >>> *Regards,* >>> *Ashkan Shekaari* >>> *Plasma Physics Research Center* >>> *Science and Research Branch* >>> *I A U, 14778-93855 Tehran, Iran.* >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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