Search found 2 matches
- Mon Mar 25, 2013 4:53 pm
- Forum: VTSTTools
- Topic: chgsplit.sh script
- Replies: 0
- Views: 15892
chgsplit.sh script
Dear Sir and Bader users when I used chgsplit.sh on CHGCAR(=AE0+AE2) it ends with following error.... Input file :: "CHGCAR" Total spin (file "cf1") sed: -e expression #1, char 4: unexpected `,' Magneticzatition (file "cf2") . what does sed: -e expression #1, char 4: un...
- Fri Mar 22, 2013 2:18 pm
- Forum: Bader
- Topic: Bader charge on each atom is different
- Replies: 0
- Views: 14849
Bader charge on each atom is different
Dear sir and Bader users Iam using the VASP4.6.34 and Bader (Version 0.28a 07/12/12) and I followed the following instructions to calculate the bader charge on each atom 1. LAECHG = .TRUE. 2. chgsum.pl AECCAR0 AECCAR2 3. bader CHGCAR -ref CHGCAR_sum at the end, the valence electrons are exactly conv...