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/v...