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

[Gavin Abo]

The occupations can be found in the corresponding :QTLxxx line in the 
scf file [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03288.html 
, 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12761.html 
].

On 8/28/2015 12:16 PM, Paresh Chandra Rout wrote:
> 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 
> <mailto: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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150828/f87d7eaa/attachment.html>