Search found 2 matches

by Srk
Fri Nov 25, 2016 2:44 pm
Forum: Bader
Topic: Bader analysis-spin polarised error
Replies: 2
Views: 17465

Re: Bader analysis-spin polarised error

Thank You Sir.
by Srk
Thu Nov 24, 2016 5:04 pm
Forum: Bader
Topic: Bader analysis-spin polarised error
Replies: 2
Views: 17465

Bader analysis-spin polarised error

Hello,
I am doing Bader charge analysis with a spin polarised CHGCAR. When I do the usual Bader CHGCAR -ref CHGCAR_sum, it works fine, however when I use the chgsplit.pl on CHGCAR to get CHGCAR_mag and then do Bader CHGCAR_mag -ref CHGCAR_sum, I get the following error.

"CALCULATING BADER CHARGE ...