Re: [Wien] Question about large RKmax

t> 받는사람: wien@zeus.theochem.tuwien.ac.at 보낸시간: 2017-09-15 00:04:59 GMT +0900 (Asia/Seoul) 제목: 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 result

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

[Wien] Question about large RKmax

Dear WIEN2k users, I have a problem about large RKmax. Please see the below png file: http://blogattach.naver.com/32a72e9d8cd5d60a25c0a493ab4a384febbe47a512/20170914_54_blogfile/butz1004_1505360157025_cOW3qT_png/rkm.png?type=attachment There are some parts of bandstructure of my system with