On Mar 1, 2012, at 8:22 , giacsport at libero.it wrote: > I did but the "scf" restarted calculation (from the .save dir) > leads to a different (higher) value of the final enthalpy.... > and this makes me suspicious about such procedure....
...and this makes me suspicious about the correctness of what you are doing 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
