UT theoretical chemistry code forum

Thanks very much! :)

I tried running the calculation with ADDGRID = .FALSE. and both versions of the code give exactly the same numbers (see below). Note I have manually added the 2 columns on the end to calculate the charges:

# X Y Z CHARGE MIN DIST ATOMIC VOL ...

Here are the files. Thanks!

The files you requested are attached.

Thanks.

Thanks for the prompt reply!

Re the extra data in the ACF files- i.e. last 2 columns- I actually added this manually after the calculation finished. Apologies for the confusion!

I am happy for you to look at the CHGCAR files- should I upload them here? They are about 8.2MB each.

I have just calculated the Bader charges for bulk SiC using VASP 5.2.11 and VASP 5.2.12 and I get different results (see below).

I used identical POSCAR, KPOINTS and INCAR files. I am using PAWs and I added LAECHG=.TRUE to the INCAR file and followed the instructions at http://theory.cm.utexas.edu ...