[Pw_forum] GGA+U

[Matteo Cococcioni]

Dear Saha,

maybe the problem is a "formal" one. Open the PP file (maybe you want to 
share it with this community) and make sure
the name of the element is a) present (not sure whether the code would 
stop or not without the name);
b) written exactly 'Eu'. That is what the code has instructions for.

Matteo



Gabriele Sclauzero wrote:
>
> 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.
>
> 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
>>>
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>>
>>
>> § Gabriele Sclauzero, EPFL SB ITP CSEA
>> /   PH H2 462, Station 3, CH-1015 Lausanne/
>>
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>
> § Gabriele Sclauzero, EPFL SB ITP CSEA
> /   PH H2 462, Station 3, CH-1015 Lausanne/
>
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