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
