[Q-e-developers] Makov-Payne check at the end of the run

[Paolo Giannozzi]

On Jun 8, 2012, at 12:26 , Guido Fratesi wrote:

> It could perhaps be better to have the same check at the very  
> beginning
> of the run, together with the various parameters (maybe, also adding a
> note in INPUT_PW?)

both done. Actually the check is overzealous, because one could have
a cubic lattice also for ibrav=0, but it is not obvious to fix this

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222