Thank you Axel.
On 05/17/2014 02:46 PM, Axel Kohlmeyer wrote: > > > > On Sat, May 17, 2014 at 9:56 AM, Elliot Menkah > <elliotsmenkah at yahoo.com <mailto: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 <mailto:elliotsmenkah at gmail.com> > elliotsmenkah at hotmail.com <mailto: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 <mailto:Pw_forum at pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > Dr. Axel Kohlmeyer akohlmey at gmail.com <mailto:akohlmey at gmail.com> > http://goo.gl/1wk0 > College of Science & Technology, Temple University, Philadelphia PA, USA > International Centre for Theoretical Physics, Trieste. Italy. > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140517/9ae87dc0/attachment.html
