[Wien] SCF is not converging for DFT+U calculations

Riyajul Islam riyajul80 at gmail.com
Mon Nov 5 09:29:40 CET 2018


Dear Wien2k users,
I am working on MnFe2O4 cubic structure on wien version 17.1 with OS
centos7. I was running spin polarised calculations and SCF was well
converged to 0.0001 Ry but SCF is not converging for DFT+U calculations. I
have also tried by increasing to 80 iterations but it did not work. So what
can I do to make it converge?

Thanking you
-- 
Riyajul Islam
Research Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India
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