Search found 2 matches

by scafurin
Thu Sep 28, 2017 12:17 pm
Forum: Bader
Topic: Bader Analysis on CO2
Replies: 2
Views: 18889

Re: Bader Analysis on CO2

Ok, it seems to work good now! Thank you very much, you have been vert kind!
by scafurin
Wed Sep 27, 2017 8:25 am
Forum: Bader
Topic: Bader Analysis on CO2
Replies: 2
Views: 18889

Bader Analysis on CO2

Good morning,

I am trying to perform a Bader analysis on CO2 molecule as preliminary test for future calculations.
I am using VASP and the script you developped. I am using a 15x15x15 Angstrom box and a soft PAW pseudopotential.
Below you can find my INCAR file:

SYSTEM =
IBRION=-1
POTIM=0.1
ISYM ...