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- Tue Jun 23, 2009 12:47 pm
- Forum: VTSTTools
- Topic: charge diff between charged and neutral state?
- Replies: 1
- Views: 6156
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: "Nu...