if LAECHG=.TRUE. then AECCAR1?
Posted: Fri May 28, 2010 10:42 am
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
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