[Pw_forum] RE : Lattice Parameter too low from experimentally determined. (3.42 ~ 3.52)

Elliot Menkah elliotsmenkah at yahoo.com
Tue Dec 3 19:21:03 CET 2013

Hello Giannozzi,

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.

Kind Regards,


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:
>    http://www.quantum-espresso.org/pseudopotentials/
> Or, just look at the file name: GGA pseudopotentials have names
> like Ni.pbe-*.UPF, Ni.pw91-*.UPF, ... Naming convention here:
>    http://www.quantum-espresso.org/pseudopotentials/naming-convention/
> P.

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