Search found 1 match

by edurgun
Tue Jun 23, 2009 12:47 pm
Forum: VTSTTools
Topic: charge diff between charged and neutral state?
Replies: 1
Views: 6229

charge diff between charged and neutral state?

Dear all,

i would like to use chgdiff.pl in order to obtain difference charge density of the system in charged (+1) and neutral state. in other words diff=system(+1)-system(0) in order to observe charge localization. but the size of CHGCARs are not same so the script gives an error message: "Number ...