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

[Riyajul Islam]

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?

On Mon, 5 Nov 2018 at 16:14, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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-- 
Riyajul Islam
Research Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India
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