ABINIT Discussion Forums

I have had the code succeed using brav=1, but I was skeptical thinking that if the flag for bcc was available that there must be differences in choosing one over the other. I will repeat my calculation on a denser (even) set of qpts. Can someone maybe explain the differences between using brav=1 vs....

Hi, Thank you for reply but I still have a problem. Now, that I've set nqshift back to 1 and q1shift back to 0.0 0.0 0.0. I now am getting the following error: What doesn't make sense to me is that there error is thrown because for bcc it claims that the ngqpt must be even while I have it set to 1 1...

Here are the abinit and anaddb input files. Thank you for your help.

Brian

Hi, I am running the anaddb code on a bcc structure, I encountered the following error with the recommended action being to contact the ABINIT group. I was wondering if somebody could shed some light on this issue for me. If more details of my input files are required to provide a solution I have no...