[Pw_forum] PBE usoft Mg ?

[H.S.Domingos]

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
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