On Jul 9, 2011, at 10:50 , Guntram Schmidt wrote: > I lateron want to compare the total energy of two polymorphs - energy > didn't converge until 200!
energy differences between different structures converge much more quickly than absolute energies > Is there a way to preestimate the needed memory per job? > I couldn't find any hint on this. run a few smaller job and extrapolate. See also: http://www.quantum-espresso.org/user_guide/node47.html http://www.quantum-espresso.org/user_guide/node48.html P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
