energy_check calculation style
Lucas M. Hale, lucas.hale@nist.gov, Materials Science and Engineering Division, NIST.
Idea suggested by Udo v. Toussaint (Max-Planck-Institute f. Plasmaphysics)
Introduction
The energy_check calculation style provides a quick check if the energy of an atomic configuration matches with an expected one.
Version notes
Additional dependencies
Disclaimers
Small variations in the energy are to be expected due to numerical precisions.
Method and Theory
The calculation performs a quick run 0 (no relaxation) energy calculation on a given atomic configuration using a given potential and compares the computed potential energy versus an expected energy value.