Possible small error in the Wiki entry for ICHARG
Posted: Mon Mar 28, 2022 12:52 pm
The Wiki entry for ICHARG states
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.