prev
up
next
Geometry-displacement numbers in the logfile are not contiguous

Problem: successive displaced geometries in the logfile are numbered, but in your case these numbers make sudden jumps, like '0, 1, 2, 5, 6, 13...'

Cause: you're using Cartesian displacements in a system that has some symmetry in its equilibrium geometry. The program skips the displacements of symmetry-equivalent atomic coordinates to save time. The displacement counts in the logfile do not run over the actually performed displacements but over all atomic coordinates that could be displaced if no use were made of symmetry properties.

Cure: there is no error, don't worry.

SCM Home Page
Quality Software. Quantum Science
*
*
Copyright Terms of UsePrivacy Policy
Home Products Try & Buy Downloads Documentation Support News About SCM Contact
Home     Products     Try & Buy     Downloads     Documentation     Support     News     About SCM     Contact