Dear Paolo, thanks for your answer!
All the best, Katalin On Tue, 27 Nov 2007, Paolo Giannozzi wrote: > > On Nov 27, 2007, at 19:00 , Katalin Gaal-Nagy wrote: > >> Are the units of conv_thr and tr2_ph Ry > > yes > >> meaning that the self consistency is checked agains the energy >> of the system or are they different? > > this is a more complicated issue. conv_thr is an estimate of > the error on the energy due to self-consistency. tr2_ph is > an estimate of...I don't remember exactly what, but it is > NOT (unfortunately) related to an error on any energy, but > to the difference of input and output potentials > > Paolo > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
