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.
I'd try:
rm *.broy*
runsp ....
On 11/5/18 9:29 AM, Riyajul Islam wrote:
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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P.Blaha
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