[Pw_forum] PBE usoft Mg ?

[Stefano Baroni]

just a guess: the two pp's seem to have been generated using  
different functionals (O=>pbe, Mg=>pw91), which is inconsistent.
S.

On Apr 3, 2006, at 7:06 PM, H.S.Domingos wrote:

> I have a problem that if I use
>
> O  15.9994 O.pbe-rrkjus.UPF
> Mg 24.3050 Mg.pw91-np-van.UPF
>
> I get
>     from readpp : error #         2
>      inconsistent DFT read
>
>
> what is it ?
>
> Sorry !
>
> Helder
>
>
> ====================================================================== 
> =
> |  Dr. Helder S.  
> Domingos                                             |
> |                                                                      
> |
> | INESC Microsyst & Nanotechnol, Lisbon, P-1000  
> Portugal              |
> |  
> and                                                                 |
> | R&D unit for  Molecular Chemical  
> Physics                            |
> | Chemistry Department, University of  
> Coimbra                         |
> ====================================================================== 
> =
>
>
> On Mon, 3 Apr 2006, Paolo Giannozzi wrote:
>
>> On Monday 03 April 2006 15:06, H.S.Domingos wrote:
>>
>>> I would like to ask if anyone has used a PBE usoft potential for
>>> Magnesium with PWSCF ?
>>>
>>> I have tried to find one and could not. Are there any impediments in
>>> the generation of a potential of this type for Mg ?
>>
>> there are no impediments, but it is not a big deal, if you need a
>> 2-electron PP: Mg is not that hard.  An ultrasoft PP may be needed
>> only if for some reason you need semicore electrons in Mg.
>>
>> Paolo
>>
>> -- 
>> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
>> Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513
>> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20060403/30dbbd24/attachment.html>