[Pw_forum] choosing oxygen and Hydrogen pseudopotentials

Nicola Marzari marzari at MIT.EDU
Sat Nov 7 18:12:24 CET 2009

Indeed - although it's difficult to get accurate results for this 
particular problem with most
xc functionals. A safe bet would be to start from PBE or revPBE or 
PBEsol; for
the pseudo the US RKKJ tend to have been tested quite extensively.


Duy Le wrote:
> Go to this page, and choose the pps you want to use and download them.
> http://www.quantum-espresso.org/pseudo.php
> :)
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
> "Men don't need hand to do things"
> On Sat, Nov 7, 2009 at 1:48 AM, vamsi kv <vamsi.iisc at gmail.com 
> <mailto:vamsi.iisc at gmail.com>> wrote:
>     Dear all,
>     I have done some work on metals using PWscf code.
>     No i want to see how gases adsorb on metals. Inorder to do that i
>     want to know how to choose pseudopotentials for gases say Oxygen
>     and Hydrogen and how to tune the parameters of pseudopotentials to
>     perform the calculations.
>     K V Vamsi

Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu 

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