On Oct 14, 2010, at 21:14 , Tram Bui wrote: > My name is Tram Bui and i'm new to the forum so i'm not quite > sure how the Q&A work
definitely so: you have already violated a number of basic rules, such as - choose a meaningful subject - do not use "reply" to start a new thread: it will confuse the ordering of messages into threads - do not use "reply" with a Digest!!! - do not quote a bunch of irrelevant stuff in your reply > how do you determine (or find) the ecutoff (kinetic energy cutoff > of wave function) > value for a material structure such as SiC? the answer is left as an exercise to the reader. Really: you have to decide a convergence criterion on some physical property, then verify which cutoff gives you a converged answer. As a rule, it depends a lot upon pseudopotentials For more: http://www.quantum-espresso.org/learn.php P. --- Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
