Again, this has been asked half a million of times... No code (I suppose it is still true) is able to generate pseudopotentials by using hybrid functionals. Use a BLYP PP for your B3LYP calculations.
Giuseppe On Thursday 12 July 2012 12:12:11 yavar pour azar wrote: > Dear Prof. Giannozzi > > I am so sorry for bad explanation of my problem. I mistook blyp for b3lyp ( > "hybrid functionals") > > thanks for your consideration and your time. > > Bests. > > On Thu, Jul 12, 2012 at 1:57 PM, Paolo Giannozzi <giannozz at > democritos.it>wrote: > > On Jul 12, 2012, at 10:52 , yavar pour azar wrote: > > > I want to use US.PP, generated by blyp functional for Ru. > > > But according to "Notes on pseudopotential generation" by > > > prf. Giannozzi, this functionals are not allowed in atomic code. > > > > not sure what version of my notes you are referring to. In any case, > > this is not (or no longer) true. > > > > > anyone can help me to find or generate such pseudopotential for Ru > > > arom? > > > > standard answer apply: go to the QE web site, under "Pseudopotentials". > > You can find a lot of pointers there > > > > P. > > --- > > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it>
