Search found 2 matches

by KonradG
Thu Apr 15, 2021 4:36 pm
Forum: Response calculations
Topic: ASR violation in AlAs fermi smearing
Replies: 1
Views: 853

Re: ASR violation in AlAs fermi smearing

Hello, I have since solved my issue. The problem lies with the default value of nbdbuf. It automatically assumes that there are 2 or more unoccupied bands in the ground state but for small systems this is not true. For AlAs, the code was freezing an occupied band when doing RF calculations thus givi...
by KonradG
Tue Feb 16, 2021 10:34 pm
Forum: Response calculations
Topic: ASR violation in AlAs fermi smearing
Replies: 1
Views: 853

ASR violation in AlAs fermi smearing

Hello I am having trouble running phonon calculations with metallic compounds and I went back to the tutorial and tried running AlAs as a metal (occopt 3) and ended up with huge differences in the DFPT calculations. Am I missing something obvious? I am using the standard pseudopotentials from the ab...