[Pw_forum] Pseudopotentials for TPSS

degironc degironc at sissa.it
Mon Jul 16 10:45:41 CEST 2007


PG told me that that version was lost forever ... it would be nice to 
have it and to integrate its content in the distribution.
Stefano de Gironcoli, SISSA & DEMOCRITOS

Yosuke Kanai wrote:
> Hi Sergey
>
> I am not sure about this particular PP, but I have an old version of PP 
> generation code
> (by Paolo G.), in which Xiaofei Wang implemented TPSS in it.
>
> He (Xiaofei) is no longer in the field, but I have this code and can 
> send it to you if you like.
>
> Yosuke
>
>
> Sergey Maximoff wrote:
>   
>> Folks:
>>
>> The distribution version of QE 3.1.1 includes norm-conserving TPSS   
>> pseudopotentials  for a couple of atoms. The header of the UPF file  
>> for H says:
>>
>> "Generated using ld1 code (maybe, or maybe not)
>> Author: unknown    Generation date: as well "
>>
>> Looking at the supplied with QE 3.1.1 pseudopotential code reveals  
>> statement
>>
>> if (dft_is_meta()) call errore('setyp','meta-GGA not implemented  
>> yet', 1)
>>
>> that implies that running ld1.x, at least  in the given form, cannot  
>> produce TPSS pseudopotentials.
>>
>> I am therefore asking three questions .
>>
>> a) what "(maybe, or maybe not) " code in the header above is?
>>
>> b) Does this "(maybe, or maybe not)" belong to the public domain?
>>
>> c) If the answer to the latter question is 'yes', how can  I acquire  
>> this "(maybe, or maybe not) "?
>>
>>
>> Regards,
>>
>> Sergey
>>
>>   
>>   
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>>   
>>     
>
>
>   




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