if LAECHG=.TRUE. then AECCAR1?

Bader charge density analysis

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Phani Kanth
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Joined: Fri May 28, 2010 10:28 am

if LAECHG=.TRUE. then AECCAR1?

Post by Phani Kanth »

Dear Sir,

While carrying out Bader Analysis for calculating the charges, I used the LAECHG=.TRUE. tag to generate core and valance charge densities. As described in "http://theory.cm.utexas.edu/bader/vasp.php", the AECCAR0 file corresponds to core charge and AECCAR2 corresponds to valance charge. In my case, I also see a file named AECCAR1. Could you please inform what this file contains and if it has any role in conducting Bader Charge Analysis. or can I simply ignore it?

Thanks in Advance,
Best Regards,
Phani Kanth
graeme
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Re: if LAECHG=.TRUE. then AECCAR1?

Post by graeme »

you can ignore it
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