Search found 2 matches

by jd_au
Tue Jan 06, 2009 6:00 pm
Forum: Bader
Topic: Core charge
Replies: 31
Views: 151232

Re: Core charge

Yes. PAW potentials were used in the calculations.
by jd_au
Tue Jan 06, 2009 4:12 pm
Forum: Bader
Topic: Core charge
Replies: 31
Views: 151232

Re: Core charge

I've used LAECHG = .TRUE. to generate charge density for a large system. However, only AECCAR0 and AECCAR1 files were generated and there was no AECCAR2.

Have you encountered similar problem before? Can I use CHGCAR to replace AECCAR2 for valence charge density?

Many thanks!
JD