Bader Charge for H

Bader charge density analysis

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saboud
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Bader Charge for H

Post by saboud »

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.
graeme
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Re: Bader Charge for H

Post by graeme »

It should be fine.
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