Dear Siesta Users, I performed a geometry optimization calculation of a molecular crystal using the Siesta version 4.1.5 (PBE functional). To try the D3 correction, I installed the 5.0.1 version and submitted the same input file to obtain the PBE and PBE+D3 (adding the D3 flags in the input) lattice parameters. Comparing the PBE result, I observed a shift in two parameters. In the previous calculation (version 4.1.5), "a, b, c and volume" were larger than the crystal structure, while in the 5.0.1 version, "c and volume" were shorter than the crystal. Do I need to make any specific changes in geometry optimization using 5.0.1? Thank you for your helpXavier
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
