[Pw_forum] norm conserving Ti pseudopotential

[Nicola Marzari]

On 3/16/11 6:15 PM, Paolo Giannozzi wrote:
>
> On Mar 16, 2011, at 19:01 , Nicola Marzari wrote:
>
>> Worse case scenario: download/compile the fritz-haber pseudopotential
>> code, generate the troullier-martins Ti there, and convert it to UPF
>> with the fhi2upf tool in the upftools directory of Q-E.
>
> this can be done directly with the "atomic" code in QE. Generating a
> single-channel
> norm-conserving PP without semi-core states is trivial and well
> documented.
>


I agree - one still needs to choose core radii wisely, and avoid
ghost states - so one could use those chosen by the fhi code. I also 
recall that Philippe Gosez, in his PhD thesis, had good/tested values - 
maybe one could ask him what he used.

Thanks to Derek for pointing out the pseudo vault, as well.

			nicola

----------------------------------------------------------------------
Prof Nicola Marzari    Department of Materials    University of Oxford
Chair of Materials Modelling  Director, Materials Modelling Laboratory
nicola.marzari at materials.ox.ac.uk     http://mml.materials.ox.ac.uk/NM