so this combination is accetable? O 15.9994 O.pw91-van_ak.UPF CU 63.54 Cu.pw91-n-van_ak.UPF TI 47.90 Ti.pw91-nsp-van.UPF
???? > > > ------------------ Messaggio originale ------------------- > Oggetto: Re: [Pw_forum] (no subject) > Da: "Eyvaz Isaev" <eyvaz_isaev at yahoo.com> > Data: Ven, 29 Agosto 2008, 3:59 pm > A: "PWSCF Forum" <pw_forum at pwscf.org> > ---------------------------------------------------------- > >>what is the difference bewteen the two pseudo >> Ti.pw91-sp-van_ak.UPF and Ti.pw91-nsp-van_ak.UPF > > sp- semi-core s and p electrons are considered as valence > ones > > n- in addition, non-linear core correction is included. > > van- Vanderbilt type ultrasoft pseudopotetial > > ak- thanks Axel Kohlmeyer. > > Bests, > Eyvaz. > > ------------------------------------------------------------------- > Prof. Eyvaz Isaev, > Theoretical Physics Department, Moscow State Institute of > Steel & Alloys, Russia, > Department of Physics, Chemistry, and Biology (IFM), > Linkoping University, Sweden > Condensed Matter Theory Group, Uppsala University, Sweden > Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, > eyvaz_isaev at yahoo.com > > > --- On Fri, 8/29/08, anna.ferrari at unito.it > <anna.ferrari at unito.it> wrote: > >> From: anna.ferrari at unito.it <anna.ferrari at unito.it> >> Subject: [Pw_forum] (no subject) >> To: pw_forum at pwscf.org >> Date: Friday, August 29, 2008, 5:28 PM >> dear all >> what is the difference bewteen the two pseudo >> >> >> Ti.pw91-sp-van_ak.UPF >> and >> Ti.pw91-nsp-van_ak.UPF >> >> i see a different occupatrion in the header but i do not >> know what does it imply >> >> >> thanks again >> anna >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
