[Pw_forum] relativitic pseudopotential for Bi, PZ approximation

[Stefano de Gironcoli]

I agree with Nicola that an important issue is what to compare with and 
this requires good all electron calculations. There is some work going 
on on that line and we'll see where it'll take us.
stefano

On 04/12/2012 03:10 AM, Nicola Marzari wrote:
>
> I wondered about this for some time! In my opinion, it could be
> an interesting challenge to issue, but one would need to
> have a competition, and only the "best" pseudo for each element
> would get prize money.
>
> Now, the issue is what is best - we would need solid-state all-electron
> data to test against, and that is what is missing right now... (of
> course, we could have a double competition, and hope the best match
> is for good reasons).
>
> 				nicola
>
>
>
>
> On 12/04/2012 03:02, Axel Kohlmeyer wrote:
>> On Wed, Apr 11, 2012 at 8:23 PM, Peng Tao<ptao10b at imr.ac.cn>   wrote:
>>> It's really a pity that pwscf has so few pseudopotentials. T_T
>> here is a business opportunity:
>>
>> p-bay
>>
>> where people can bid on custom pseudopotentials.
>>
>> all that is need would be a suitable currency. i could
>> imagine that if something valuable enough was offered
>> in exchange, some people might become interested
>> in specializing on generating custom potentials.
>>
>> <evil grin>,
>>       axel.
>>
>>
>>> -----原始邮件-----
>>> 发件人: "ramzi alaya"<ramzialaya at hotmail.fr>
>>> 发送时间: 2012年4月11日 星期三
>>> 收件人: pw_forum at pwscf.org
>>> 抄送:
>>> 主题: [Pw_forum] relativitic pseudopotential for Bi, PZ approximation
>>>
>>>
>>> Dear all;
>>>
>>> I checked the Pwscf for US Bi PZ relativitic pseudopotential but could not
>>> find or generate it myself . Thus could you please send me Bi US
>>> pseudopotential with PZ approximation.
>>>
>>> Thank you.
>>> Regards.
>>>
>>>
>>>
>>> **********************************************************************************
>>> Ramzi Alaya
>>>
>>> E-mail : ramzialaya at hotmail.fr
>>> Faculté des Sciences de Gabès, Cité Erriadh 6072 Gabès- Tunisie
>>> Unité de Recherche sur les Hétéro-Epitaxies et Applications
>>>
>>>
>>>
>>>
>>>
>>>
>>> --
>>> -------------------------------------------------------------------
>>> PH.D. candidate Peng Tao
>>> Magnetism and Magnetic Materials Division
>>> National Laboratory for Material Science
>>> Institute of Metal Research, Chinese Academy of Sciences
>>> Phone  +86-024-83978751
>>> -------------------------------------------------------------------
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
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>>>
>>
>>
>