Re: [Wien] Upgrade to Wien2k18.2

2018-11-16 Thread Subhasis Panda
Dear Prof. Gavin, I'm using Wien2k for the first time & not familiar with much of that. So, I really don't have idea what information do I need to share with. Anyway, thanks a lot for your support. This is the current status. I have set w2web with userid and password. anupriya@anupriya-ThinkCen

Re: [Wien] Error in spin orbit coupling

2018-11-16 Thread Riyajul Islam
I did similar calculations before along 7 directions for similar compound and it was working then. On Fri, 16 Nov 2018 at 18:26, Gavin Abo wrote: > Does the error also happen in WIEN2k 18.2? If so, it would be worth > looking into. If it just a 17.1 bug that has already been fixed, it would >

Re: [Wien] Error in spin orbit coupling

2018-11-16 Thread Gavin Abo
Does the error also happen in WIEN2k 18.2?  If so, it would be worth looking into.  If it just a 17.1 bug that has already been fixed, it would not be. In your :log file for one of the working magnetization directions for a spin orbit calculation, probably it shows typical scf cycle programs

[Wien] Error in spin orbit coupling

2018-11-16 Thread Riyajul Islam
Dear Wien2k users, I am working on MnFe2O4 cubic structure on wien version 17.1 with OS centos7. During initso_lapw I am getting an error in x symmetryso. In certain magnetization directions like (001), (010), (100) )it is working but along (011), (110), (101), (111) I am getting error. I have used