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> 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 >> > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >
BiFeReO6.outputorb
Description: Binary data
BiFeReO6.outputorbup
Description: Binary data
BiFeReO6.outputorbdn
Description: Binary data
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