[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
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
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