On Sat, May 17, 2014 at 9:56 AM, Elliot Menkah <elliotsmenkah at yahoo.com>wrote:
> Hello Everyone, > > I'm making an adsorption study of carbon monoxide(CO) on pure nickel(Ni) > surfaces. > I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the pure > nickel system. > Is it wrong to use C.pbe-van_ak.UPF for carbon and O.pbe-van_ak.UPF for > the oxygen rather than using C.pbe-rrkjus.UPF and O.pbe-rrkjus.UPF > ?no.? > When I use the *pbe-van_ak.UPF* to optimize the CO separately, I get an > energy of *-75.5429425135* Ry whereas *pbe-rrkjus.UPF* gives me an energy > of *-75.1901795049* Ry. > ?absolute energies have no meaning in pseudopotential calculations. > > In consideration of the energetics and stability, I want to go in for the > pbe-van_ak.UPF for the system of CO on Ni surface. Is it wrong please? > ?no.? > > > Kind Regards, > > Elliot > > -- > Elliot Sarpong Menkah > Graduate Student - Computational Chemistry / Computational Material Science. > Theoretical and Computational Chemistry > Dept. of Chemistry > Kwame Nkrumah University of Science and Technology (KNUST), > Private Mail Bag, > Kumasi, > Ghana. > Mobile:+233-243-055-717,+233-202-929-058 > > > Alt. Email: elliotsmenkah at gmail.com > elliotsmenkah at hotmail.com > > webpage: > http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140517/0dfe4ed4/attachment.html
