Search found 2 matches

by rafter
Wed Sep 03, 2008 5:29 pm
Forum: VTSTTools
Topic: using chgdiff.pl
Replies: 12
Views: 282744

using chgdiff.pl

I would like to calculate chg diff in (PtCo_slab+1 water)-(PtCo_slab)-(1 water). I'm not sure if I can use chgdiff when number of atoms in 2 chgcar are different? Thank you.
by rafter
Tue Sep 02, 2008 9:21 pm
Forum: VTSTTools
Topic: script chg2cube.pl
Replies: 9
Views: 191256

script chg2cube.pl

I tried to use the script chg2cube.pl but when I have to enter atom types by atomic number I don't know how the program will read. For example, I have Pt 12 atoms Co 12 atom O 1 atom and H 2 atoms. I enter 78 27 8 1 but it have error said NUMBER OF ELEMENT TYPES DOES NOT MATCH NUMBER OF ATOMIC ...