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
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
On Fri, Aug 28, 2015 at 9:56
The occupations can be found in the corresponding :QTLxxx line in the
scf file [
On 8/28/2015 12:16 PM, Paresh Chandra Rout wrote:
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