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

[Peter Blaha]

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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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