On Wednesday 26 March 2003 00:47, Nicola Marzari wrote: > 2) you need tight tolerances both in the SCF calculation and > in the phonon calculation. We used 10^-17 in the SCF (might be overkill, > but I woudln't go much lower), and 10^-14 / 10^-15 in the phonons.
warning: 10^-17 for SCF convergence is valid for the "old-style" self-consistency used in pw <1.2.0 . It should be roughly equivalent to 10^-9 - 10^-10 in pw 1.2.0 (where the threshold is an estimate of the erro on the energy) -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050509412 Piazza dei Cavalieri 7 Fax: +39/050509417, 050563513 I-56126 Pisa, Italy Office: Lab. NEST, Via della Faggiola 19
