[Pw_forum] Units of conv_thr and tr2_ph

[Katalin Gaal-Nagy]

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
>
>
>
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