Hello Everyone, I obtained a lattice paraemter(alat) of 3.51 A by inspection of a plot after running a convergence test using an ecut of 60 Ry, kpoint of 13 and a pbe pseudopotential (Ni.pbe-n-kjpaw_psl.0.1.UPF) for Nickel.
But when i fitted the curve, I obtained a lattice parameter of 3.53 A all compared to an experimentally obtained Lattice parameter of 3.52 A. Besides the above, I earlier made the same calucation using a pz pseudopotential (Ni.pz-nd-rrkjus.UPF) which underestimated the alat giving me 3.42A. Am I on the right track please? 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131206/83ba5edc/attachment.html
