Re: [Wien] Question about large RKmax

Thank you for your helpful comments. I will try to check them. (i, ii, iii, and PPS) If there is something special, I will briefly report here. Thank you again :) - Kyohn  ---원본 메세지--- 보낸사람: "Peter Blaha" 받는사람:

Re: [Wien] Question about large RKmax

Hi, Yes, your graphs make sense to me. On the scale of a tenth of a mRy convergence can become very difficult, in particular for heavy elements. I'd believe the RKM=12 results, but beware my final note. I'm not sure where the oszillation in Etot comes from. Important for this kind of

[Wien] Question about large RKmax

Dear WIEN2k users I'm sorry. In the last mail, the link was broken,, I have a problem about large RKmax. Please see the attached file: There are some parts of bandstructure of my system with various RKmax values. In my case only a large RKmax (11~12) shows good results. Is there anyone who had