[Pw_forum] GGA+U

[Gabriele Sclauzero]

Il giorno 13/lug/2010, alle ore 12.07, Gabriele Sclauzero ha scritto:

> 
> Sorry, I didn't read your mail carefully. Actually the case of Eu is already included in both set_hubbard_l and tabd.
> 
> So the problem should be another one.  Which version of QE are you using? If it's not 4.1, please update to 4.2 and try again.

Sorry, I was actually  meaning "if it's 4.1"...

GS

> 
> Thanks,
> 
> GS
> 
> Il giorno 13/lug/2010, alle ore 09.35, Gabriele Sclauzero ha scritto:
> 
>> Dear Saha,
>> 
>>    this question has been asked many times in this forum so far (so many that it could deserve to be included in the FAQ, perhaps), so that you may get your reply by simply browsing in the forum archives. 
>> Very briefly, the code needs to know which electron manyfold of the "Hubbard" atomic species should be treated with the +U correction and what is the occupation of that electronic shell in the atom. This information has been already hardcoded for the most common elements. Evidently, Eu is not among those. You have to manually modify files set_hubbard_l.f90 and tabd.f90 (in the PW folder) according to what you think reasonable for your case.
>> 
>> 
>> Regards,
>> 
>> GS
>> 
>> Il giorno 13/lug/2010, alle ore 01.04, S. K. S. ha scritto:
>> 
>>>   
>>> 
>>> Dear QE Users,
>>> 
>>> I got the following error while used GGA+U for EuO:
>>> 
>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>      from set_hubbard_l : error #         1
>>>      pseudopotential not yet inserted
>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>> 
>>>      stopping ...
>>> 
>>> Inside source file, I have found that "Eu" is mentioned. However, I do not understand 
>>> the meaning of inserting a pseudopotential. 
>>> 
>>> Thanks in advance for a helpful explanation.  
>>> 
>>> With best regards,
>>> 
>>> Saha SK 
>>> R&D Assistant
>>> JNCASR
>>> Bangalore 560012
>>> 
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>> 
>> 
>> § Gabriele Sclauzero, EPFL SB ITP CSEA
>>    PH H2 462, Station 3, CH-1015 Lausanne
>> 
>> _______________________________________________
>> Pw_forum mailing list
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> 
> 
> § Gabriele Sclauzero, EPFL SB ITP CSEA
>    PH H2 462, Station 3, CH-1015 Lausanne
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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