[Pw_forum] PAW or USPP

[Axel Kohlmeyer]

On Tue, Apr 23, 2013 at 10:36 AM, Suza W <suza.rri at gmail.com> wrote:
>  Hi Robert Hembree,
>
>  Thank you very much for your kind reply.
>  Unfortunately, none of the pseudopotentials that you mentioned will meet my
> need.
>  I need a pseudopotential file with Z-valence 20 when the files you
> mentioned do have only 10 electrons in valence.
>  Probably, someone from the group (PSLibrary) of Andrea Dal Corso can help
> me out. I would prefer PAW or USPP but if anyone
>  of you has NORM-CONSERVING one, kindly do share.

generating (and testing!) can be a tedious (and often thankless) task.
if you need a custom pseudopotential, you have two options: 1.) learn
how to create and test(!) it yourself. that may take some effort, but
has the immense bonus that you will learn a *lot* about plane wave
pseudopotential calculations that may be a huge benefit for the future
(and it'll be less of a hassle to create the next pseudopotential you
need. 2.) make somebody an offer that makes it worth investing the
effort.

axel.


>
>
>  Ciao,
>  Suza
>
> On Tue, Apr 23, 2013 at 9:56 AM, Robert Hembree
> <hembreerofphysics at gmail.com> wrote:
>>
>> Hi Suza,
>>
>> Are you aware of the quantum espresso Pseudo potential library?
>>
>> I suspect that the Ba.pbe-nsp-van.UPF pseudopotenial file will meet your
>> needs.
>>
>>
>>
>>
>> http://www.quantum-espresso.org/?page_id=887&el_id=56&unp_id=&fun_id=12&colum_k=&origin_id=
>>
>>
>>
>> I hope this helps
>>
>>
>>
>> Robert Hembree
>
>
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--
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.