[Pw_forum] Pseudopotential for Mg-PBE in upf file

[Jones Tsz-Kai Wan]

Dear Paolo and Nguyen,

Just curious, I am wondering if this is a good PP, because PBE-PPs
usually over-estimate lattice constants.

-- Jones Wan

On Tue, Feb 17, 2009 at 10:32 PM, Nguyen Ngoc Ha <nguyenhalvt at yahoo.com> wrote:
> Dear Paolo,
> Thanks for your kindness. I'v just created a new PBE-PP from your input then
> tested to calculate lattice parameters of MgO (cubic), k-points = 6x6x6,
> Ecut = 25 ryd; here are results:
>
> Using PBE-PP:                                        a = 4.144 angstroms
> Using PBE-PP (modiffied from PW91-PP): a = 4.180 angstroms
> Experimental data:                                   a = 4.211 angstroms
>
> Best Regards,
> Nguyen, Ngoc Ha
> Hanoi National University of Education
> Faculty of Chemistry
> Department of Physical Chemistry
> Tel: Office: 04/8330842
> Home: 04/7891674
> Mobile: 0989133436
>
>
>
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