[Pw_forum] RE : Lattice Parameter too low from experimentally determined. (3.42 ~ 3.52)
elliotsmenkah at yahoo.com
Tue Dec 3 19:21:03 CET 2013
I changed the pseudopotential to Ni.pbe-n-kjpaw_psl.0.1.UPF and I
obtained my lattice parameter to be 3.51 Angstroms which corresponds
better with experimental data of 3.52 A.
Thank you very much.
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,
Alt. Email: elliotsmenkah at gmail.com
elliotsmenkah at hotmail.com
On 12/03/2013 04:07 PM, Paolo Giannozzi wrote:
> On Tue, 2013-12-03 at 15:30 +0000, Elliot Menkah wrote:
>> Can you please advice me on which of the various pseudo-potentials
>> of Nickel that is a GGA pseudo potential please.
> you can select a functional from the menu in this page:
> Or, just look at the file name: GGA pseudopotentials have names
> like Ni.pbe-*.UPF, Ni.pw91-*.UPF, ... Naming convention here:
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