[QE-users] QE 6.5 versus QE 7.2

[Paolo Giannozzi]

It is impossible to say anything sensible without the input data and the 
corresponding outputs (and a "diff" between the two). The large 
difference in the "smearing contribution":

> <      smearing contrib. (-TS)   =       0.00000000 Ry
>  >      smearing contrib. (-TS)   =       0.00273433 Ry

and in the Fermi energies:

> <      the Fermi energy is     7.3474 ev
>  >      the Fermi energy is     6.4844 ev

would point to this change in v.6.8:

   * Solution to the long-standing problem of non-monotonic N(E) in
     Methfessel-Paxton and Marzari-Vanderbilt smearing, occasionally 
resulting
     in an incorrect choice of the Fermi energy (Flaviano José dos 
Santos, EPFL).
     Results, in particular for the Fermi energy, may change a little 
bit, but
     either they are the same or are systematically improved wrt 
previous ones.

Paolo

> 
> Do you have any guesses about what could be the reason for these 
> different results? Do you think that, as it seems to me, these 
> differences are not that small?
> 
> I thank you in advance.
> Giovanni
> 
> -- 
> 
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it <mailto:giovanni.cantele at spin.cnr.it>
> Phone: +39 081 676910
> Skype contact: giocan74
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216