On Nov 22, 2010, at 14:23 , Gabriele Sclauzero wrote: > Hence, if you want more precision you probably need to use > better k-point sampling and C-C distances.
and better (i.e. smaller) self-consistenty convergence thresholds. The error on the energy is a quadratic function of the error on the charge density due to imperfect self-consistency; the error on forces is instead linear. P. --- Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
