[Pw_forum] Pseudopotential combination

[Elliot Menkah]

Thank you Axel.


On 05/17/2014 02:46 PM, Axel Kohlmeyer wrote:
>
>
>
> On Sat, May 17, 2014 at 9:56 AM, Elliot Menkah 
> <elliotsmenkah at yahoo.com <mailto:elliotsmenkah at yahoo.com>> wrote:
>
>     Hello Everyone,
>
>     I'm making an adsorption study of carbon monoxide(CO) on pure
>     nickel(Ni) surfaces.
>     I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the
>     pure nickel system.
>     Is it wrong to use C.pbe-van_ak.UPF for carbon and
>     O.pbe-van_ak.UPF for the oxygen rather than using C.pbe-rrkjus.UPF
>     and O.pbe-rrkjus.UPF
>
>
> no.
>
>     When I use the *pbe-van_ak.UPF* to optimize the CO separately, I
>     get an energy of *-75.5429425135* Ry whereas *pbe-rrkjus.UPF*
>     gives me an energy of *-75.1901795049* Ry.
>
>
> absolute energies have no meaning in pseudopotential calculations.
>
>
>     In consideration of the energetics and stability, I want to go in
>     for the pbe-van_ak.UPF for the system of CO on Ni surface. Is it
>     wrong please?
>
>
> no.
>
>
>
>     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  <mailto:elliotsmenkah at gmail.com>
>                      elliotsmenkah at hotmail.com  <mailto:elliotsmenkah at hotmail.com>
>
>     webpage:http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754
>
>
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>
>
> -- 
> Dr. Axel Kohlmeyer akohlmey at gmail.com <mailto:akohlmey at gmail.com> 
> http://goo.gl/1wk0
> College of Science & Technology, Temple University, Philadelphia PA, USA
> International Centre for Theoretical Physics, Trieste. Italy.
>
>
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-- 
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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