Hi all, I have performed a calculation on the bulk modulus of SiC using a SZP basis set. While bond lengths are in surprisingly good agreement with respect to a DZP basis set composed by the C and Si basis sets of the siesta website, my results for the bulk modulus are overestimated with respect plane-wave results by 17%. Of course I wouldn't expect very good agreement with a poor basis set, but I sispect that 17% may be a bit too much... Does anyone have experience with these completeness-of-basis-set-issues when it comes to the physical quantities one can obtain with siesta?
Best regards, Marcos -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Unité de Physico-Chimie et de Physique des Matériaux (PCPM) Université Catholique de Louvain 1 Place Croix du Sud, B-1348 Louvain-la-Neuve Belgique ------ Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto.
