[Pw_forum] relativitic pseudopotential for Bi, PZ approximation

[Nicola Marzari]

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
>> -------------------------------------------------------------------
>>
>>
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>
>
>


-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL