NELEC
Posted: Sun Jan 19, 2014 4:04 pm
I want to calculate Mg surface with H+ ions. I have 4 Mg ions and one H in my POSCAR. Itry to give in the INCAR an input:
NELEC=8 (or -8) (no. of valence electrons) or NELEC=48 (no. of all electron). In all cases I get the same result as for a non charged system' as if I gave no input for NELEC.
Pls help? is my input correct? should I add or change something? thanks
Haya
NELEC=8 (or -8) (no. of valence electrons) or NELEC=48 (no. of all electron). In all cases I get the same result as for a non charged system' as if I gave no input for NELEC.
Pls help? is my input correct? should I add or change something? thanks
Haya