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

It depends on what you need or want to do. Refer to section "5.1.4 Job control for iteration (run_lapw or runsp_lapw)" in the WIEN2k 18.2 usersguide on page 64 [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]. If you want to reset the calculation from the beginning,

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

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 wrote: > Usually DFT+U calculations converge easier than GGA, since often they > lead to an

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

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

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

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.