Bader Charge for H
Posted: Thu Jul 02, 2009 8:39 pm
I am using the Bader Charge analysis for H in Pd and Group Vb hydrides. I am using PAW potantials with VASP 4.6.34 and set LAECHG=TRUE so that I can run bader with -ref CHGCAR_sum. I want to check if there is any reason I should not trust the resulting H charge? the MIN DIST is slightly smaller than RCORE but since I am using the core charge in the bader calcaultion, my understanding is that it shouldn't matter. The H-metal separation is on the order of the core distances which I am not sure could also be an issue. Any comments/suggestions would be apppreciated.