Re: [Pw_forum] BLYP
Sorry, I meant: input_dft='b3lyp', not input_dft=b3lyp On Mon, Nov 28, 2016 at 5:01 PM, Paolo Giannozzi wrote: > input_dft='blyp', not input_dft=blyp. The best choice would be to use > pseudopotentials caomputed for B3LYP, but since there aren't any (not that > I know), BLYP pseudopotentials is the second best choice. > > Paolo > > On Mon, Nov 28, 2016 at 3:21 PM, ashkan shekaari > wrote: > >> Dear experts, >> >> Is it sensible to use input_dft=b3lyp with blyp pseudopotentials? >> *--* >> *Regards,* >> *Ashkan Shekaari* >> *Plasma Physics Research Center* >> *Science and Research Branch* >> *I A U, 14778-93855 Tehran, Iran.* >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] BLYP
input_dft='blyp', not input_dft=blyp. The best choice would be to use pseudopotentials caomputed for B3LYP, but since there aren't any (not that I know), BLYP pseudopotentials is the second best choice. Paolo On Mon, Nov 28, 2016 at 3:21 PM, ashkan shekaari wrote: > Dear experts, > > Is it sensible to use input_dft=b3lyp with blyp pseudopotentials? > *--* > *Regards,* > *Ashkan Shekaari* > *Plasma Physics Research Center* > *Science and Research Branch* > *I A U, 14778-93855 Tehran, Iran.* > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] blyp
My notes are old and restricted to norm-conserving PP's. They were written when it was hard to find pseudopotentials. Now there are 1001 available tables of pseudopotentials of any kind. There are links to many of them in the www.quantum-espresso.org web site Paolo On Fri, Nov 25, 2016 at 12:36 PM, dario rocca wrote: > 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 > 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" wrote: >> >>> Dear Ashkan >>> not necessary but strongly recommended >>> Best, >>> Dario Rocca >>> >>> On Thu, Nov 24, 2016 at 2:08 PM, ashkan shekaari >>> 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 Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] blyp
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 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" wrote: > >> Dear Ashkan >> not necessary but strongly recommended >> Best, >> Dario Rocca >> >> On Thu, Nov 24, 2016 at 2:08 PM, ashkan shekaari >> 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 >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] blyp
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" wrote: > Dear Ashkan > not necessary but strongly recommended > Best, > Dario Rocca > > On Thu, Nov 24, 2016 at 2:08 PM, ashkan shekaari > 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 >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] blyp
Dear Ashkan not necessary but strongly recommended Best, Dario Rocca On Thu, Nov 24, 2016 at 2:08 PM, ashkan shekaari 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 > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
