[QE-users] Inconsistency of DOS results from qe-6.5 and ge-6.4.1

[Paolo Giannozzi]

On Tue, Apr 7, 2020 at 3:34 PM Artur Durajski <artur.durajski at pcz.pl> wrote:


> Taking into account this same scf, nscf and projwfc inputs I obtained a
> more smoothed graph for QEv6.5 than for QEv6.4.1 (please see the attachment
> files).
>

the one for v6.4.1 clearly uses tetrahedra; the one  for v.6.5 uses
gaussian smearing. I think that v.6.4.1 was (incorrectly) ignoring the
gaussian smearing provided in input to projwfc.x:

ngauss=-1
> degauss=0.005
>

Please try to remove it and see whether you retrieve the results of the
earlier version

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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