Search found 3 matches

by Arindam Sannyal
Thu Jun 29, 2017 7:51 am
Forum: VTSTTools
Topic: about dipole correction of slab model
Replies: 3
Views: 15099

Re: about dipole correction of slab model

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.

cheers
by Arindam Sannyal
Fri Jan 13, 2017 10:41 am
Forum: Bader
Topic: Error when executing chgsum.pl
Replies: 1
Views: 11095

Re: Error when executing chgsum.pl

Sorry, now I can execute the script file. My mistake was in command. By the way thank you.
by Arindam Sannyal
Fri Jan 13, 2017 9:16 am
Forum: Bader
Topic: Error when executing chgsum.pl
Replies: 1
Views: 11095

Error when executing chgsum.pl

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...