I suspect that for d-elements the value of LMAXMIX should be 4, not 2?If ICHARG is set to 11 or 12, it is strongly recommended to set LMAXMIX to twice the maximum l-quantum number in the pseudopotentials. Thus for s and p elements LMAXMIX should be set to 2, for d elements LMAXMIX should be set to 2, and for f elements LMAXMIX should be set to 6.
Possible small error in the Wiki entry for ICHARG
Moderators: Global Moderator, Moderator
-
MBaeker
- Newbie
- Posts: 25
- Joined: Tue Jan 07, 2014 11:22 am
Possible small error in the Wiki entry for ICHARG
The Wiki entry for ICHARG states
-
marie-therese.huebsch
- Full Member
- Posts: 177
- Joined: Tue Jan 19, 2021 12:01 am
Re: Possible small error in the Wiki entry for ICHARG
Thank you very much for pointing out this typo! We appreciate this kind of report and continuously aim to improve our Wiki. I have updated the page of the ICHARG tag.
Cheers,
Marie-Therese
Cheers,
Marie-Therese