Vasp.pm and diminit.pl changes

Vasp transition state theory tools

Moderator: moderators

Post Reply
graeme
Site Admin
Posts: 1998
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Vasp.pm and diminit.pl changes

Post by graeme »

Functions to make gaussian displacements, add coordinates, and multiply coordinates by a scalar have been added to vasp.pm. There is also a boundary condition function (set_bc) which uses the environmental variable VTST_BC to decide which condition should be applied.

The read_othercar has been modified to ignore any lines which do not start with a number. This solves a problem with diminit when the DISPLACECAR file contained extra blank lines.

These changes were done to simplify the diminit.pl script, which is used to initiate dimer searches for the adaptive kmc (akmc.pl).
graeme
Site Admin
Posts: 1998
Joined: Tue Apr 26, 2005 4:25 am
Contact:

dimmins.pl

Post by graeme »

I've renamed the dimquench.pl script, written by Lijun, to dimmins.pl. I've changed it so it is like the diminit.pl script.

Both scripts are in cvs, along with the modifications to Vasp.pm. The vtsttools website documentation has been updated, as well as the tar file.
Post Reply