My Community

Just a simple question:

In my calculation the total-drift in z-direction isnt the same as the sum over all z-components of the forces (x and y likewise).
Why is that?

If I understand the source code right, this should however be the case.
What am I missing?

Thx for answering.

for the forces on the atoms, the drift is explicitely removed before they are written (in SUBROUTINE SYMVEC), whereas it is not done for the total drift. If the total drift is significantly larger than the foces on the atoms, your basis set most probably is too small.