Hi,
I am trying to run the bader analysis, and I am curious what the difference between the CHG and AECCAR2 - it seems as they both contain the valence density. Also, why do I need to reference the AECCAR0+AECCAR2 sum instead of just being able to run the bader analysis on the CHGCAR_sum file?
Thank ...
Search found 2 matches
- Mon Sep 15, 2008 5:39 pm
- Forum: Bader
- Topic: Bader analysis with core charges in VASP
- Replies: 1
- Views: 9265
- Mon Mar 19, 2007 7:30 pm
- Forum: VTSTTools
- Topic: DYNMAT - only completes 1 ionic iteration
- Replies: 1
- Views: 7418
DYNMAT - only completes 1 ionic iteration
I am trying to calculate frequencies for 9 degrees of freedom, so I set NSW = 10 in the INCAR. My DISPLACECAR file is read (according to the OUTCAR file), but I end up with only one ionic iteration in my OSZICAR file. Do you know what I could be doing wrong?
Thanks
Here is my INCAR file:
ISTART ...
Thanks
Here is my INCAR file:
ISTART ...