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
Search found 3 matches
- Thu Jun 29, 2017 7:51 am
- Forum: VTSTTools
- Topic: about dipole correction of slab model
- Replies: 3
- Views: 95745
- Fri Jan 13, 2017 10:41 am
- Forum: Bader
- Topic: Error when executing chgsum.pl
- Replies: 1
- Views: 89258
Re: Error when executing chgsum.pl
Sorry, now I can execute the script file. My mistake was in command. By the way thank you.
- Fri Jan 13, 2017 9:16 am
- Forum: Bader
- Topic: Error when executing chgsum.pl
- Replies: 1
- Views: 89258
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 ...
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 ...