On Jul 1, 2011, at 18:37 , WANG Wei wrote: > Why are the total energy and press of the final step of vc-relax > calculation different from those of the scf calculation using the > same structure?
this question has been asked 10^8 times. Either it is not the same structrure, or if it is the same, the plane wave basis set is not the same, for reasons that have been explained 10^8 times 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