Search found 2 matches
- Thu Sep 28, 2017 12:17 pm
- Forum: Bader
- Topic: Bader Analysis on CO2
- Replies: 2
- Views: 18677
Re: Bader Analysis on CO2
Ok, it seems to work good now! Thank you very much, you have been vert kind!
- Wed Sep 27, 2017 8:25 am
- Forum: Bader
- Topic: Bader Analysis on CO2
- Replies: 2
- Views: 18677
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=0 ...