for charged cells, the forces were not properly calculated (up to vasp-release 4.6.31). In the latest version (to be downloaded from our ftp-server from today on, Dec 5th,2007), this bug has been fixed .
please note: the dipole correction for the forces work for cubic cells only if the cell is charged
[ Edited ]
MAJOR BUG FIX IN dipol.F:
Moderators: Global Moderator, Moderator
-
admin
- Administrator
- Posts: 2922
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
MAJOR BUG FIX IN dipol.F:
Last edited by admin on Wed Dec 05, 2007 10:06 am, edited 1 time in total.