Dear Siesta users, I have optimized a solid made by Aluminum nanoclusters. First I relaxed the atomic coordinates (MD.VaribleCell . false) and, after that, I relaxed the lattice together with the atomic coordinates. Then I obtained an optimized solid.
The problem is that I did some single point calculations changing the lattice constant in order to obtain the Energy vs Volume graphic. However, I realized that some other structures with different lattice constants are lower in energy than my optimized solid. Do someone know what can be the reason? What I'm doing wrong? I appreciate any comment in advance !! Thanks, Elisa Jimenez Izal Kimika Fakultatea Euskal Herriko Unibertsitatea - University of The Basque Country P.K. 1072, 20080 Donostia Euskal Herria E-mail: [email protected] Phone: +34-943-015341 ***********************************************************************
