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 <gs...@crimson.ua.edu <mailto:gs...@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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