[Pw_forum] Lattice Parameter of Nickel

[Elliot sarpong Menkah]

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
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