[Pw_forum] Units of conv_thr and tr2_ph

[Paolo Giannozzi]

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
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222