[Pw_forum] PBE usoft Mg ?
hsd22 at hermes.cam.ac.uk
Mon Apr 3 19:06:46 CEST 2006
I have a problem that if I use
O 15.9994 O.pbe-rrkjus.UPF
Mg 24.3050 Mg.pw91-np-van.UPF
from readpp : error # 2
inconsistent DFT read
what is it ?
| 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 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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