On Sep 17, 2012, at 22:13 , Fenggong Wang wrote: > Recently we got quite different total energy using exactly > the same input files for pwscf calcuation when running > on different machines.
make a diff of the outputs, just to be sure that everything else is the same. Small differences between different machines/number of processors/compilers/libraries/phases of the moon are unavoidable. 4Ry is definitely too much. 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
