[Wien] Regarding DFT+U Results

Paresh Chandra Rout pareshchandra at iiserb.ac.in
Wed Feb 24 14:58:26 CET 2016


Dear all,
I am facing a problem in GGA+U calculation as I am using it for the first
time in w2k . The GGA+U DOS results are seems strange . The results are
quite different from the PWSCF DOS while the GGA results are very similar
in both PWSCF and W2K calculation. I am not  sure whether
I have done it correctly or not. Any help would be highly appreciated .
Here I am attaching the following files
case.inorb, case.indm,case.outputorbup,case.outputorbdn.




Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Research, Bhopal
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