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

2015-08-28 Thread Gavin Abo
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

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

2015-08-28 Thread 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

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

2015-08-28 Thread 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: