[Wien] Eorb =0 in LDA+U case.outputfiles

[Paresh Chandra Rout]

Thanks again for the kind reply. Now it is printing like the two atoms you
mentioned in the outputorb[up/dn] file.
Here I am attaching the output files. I have one more query . Can you tell
me how and where can I get occupations of atoms for which I applied U
values ?

On Fri, Aug 28, 2015 at 9:56 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> I don't see any lines in your BiFeReO6.outputorb[up/dn] like:
>
> Atom 9   L=  2 U=  0.300 J=  0.000 Ry
> Atom 10 L=  2 U=  0.300 J=  0.000 Ry
>
> So there might still be a problem with your BiFeReO6.inorb file.
>
> Did you adjust BiFeReO6.inorb and do the scf calculation again?
>
> If you only want to apply U values to atoms 9 and 10, then remove atoms 11
> and 12 from the inorb and indm files.
>
>
> On 8/28/2015 10:00 AM, Paresh Chandra Rout wrote:
>
>> Dear all,
>> I am getting Eorb=0 in  case.outorbup and case.outorndn files. I had
>> applied U values to 9th and 10th atom of my system. The complex and real
>> part of potential for spin up and dn are also providing zero for all m
>> values . Does that make any sense for the LDA+U calculation ? Would anybody
>> kindly explain a little bit  about the out put files whether it is correct
>> or I have reproduced  it incorrectly ? Here I have attached the output
>> files.  Any help would be highly appreciated .
>>
>>
>>
>> Kind Regards
>> Paresh Chandra Rout
>> Research Scholar
>> Indian Institute of Science Education and Research
>>
>
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