GC correction
Closed this issue · 0 comments
zoowe commented
GC correction for energy for ionic step was calculated with number of electron of the next ionic step if
TPOTGCENERGY = .TRUE.
TPOTGCIONIC = .TRUE.
This bug has been fix with this commit faa4f39 and 23a60ed. GC correction for energy for ionic step is now calculated with the number of electron of current step.