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: [email protected] <mailto:[email protected]>
Phone: +39 081 676910
Skype contact: giocan74
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_______________________________________________
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
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The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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