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

Riyajul Islam

2018-11-11 07:01:54 UTC

If SCF does not converge within 40 iterations, should I restart the job by
removing broyd files or should I keep the broyd files and then start the
job again?

Usually DFT+U calculations converge easier than GGA, since often they
lead to an insulator, while plain GGA still gives a metal.
Without details one cannot help.
rm *.broy*
runsp ....

Post by Riyajul Islam
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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--
Riyajul Islam
Research Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India