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- Thu Jun 29, 2017 7:51 am
- Forum: VTSTTools
- Topic: about dipole correction of slab model
- Replies: 3
- Views: 15099
IDIPOL tag is to correct the energy and potential, and LDIPOL tag is to write the dipole and quadrupole corrected potential in the LOCPOT file.
Dear Expertise I am trying to use the available scripts from the VTST.Tools for calculating Bader charge transfer from surface to adsorbed molecule. When I am trying to use the chgsum.pl script to sum up the AECCAR0 and AECCAR2, it's not executing and showing off some error command. But some other d...