« first day (1057 days earlier)      last day (353 days later) » 

10:40 PM
3
Q: Geometry optimization: nuclear coordinates vs lattice parameters

chemdamnedI would like to know whether, at least in principle, minimization of energy with respect to nuclear coordinates leads to the same result as minimization of cell energy with respect to lattice parameters. Is one way computationally more advantageous than the other? Thanks in advance, also I'm sorr...

 

« first day (1057 days earlier)      last day (353 days later) »