[Pw_forum] PBE usoft Mg ?

[H.S.Domingos]

Yes, so I will have to generate an Mg USP with PBE instead of Pw91.
Does anyone have one already made and tested for MgO for example ?

Thank you again and sorry I am new to PWSCF.

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, Stefano Baroni wrote:

> 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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