[QE-users] Inconsistency of DOS results from qe-6.5 and ge-6.4.1
Artur Durajski
artur.durajski at pcz.pl
Tue Apr 7 15:33:52 CEST 2020
Dear QE users and developers,
during calculations of DOS in version 6.4.1 and 6.5 I found significant differences between the obtained results.
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).
Below input for projwfc
&projwfc
prefix="rcarb"
outdir="./tmp"
ngauss=-1
degauss=0.005
Emin=-15
Emax=15
DeltaE=0.01
filpdos="rcarb"
/
Please tell me why this inconsistency exists? Which results are more correct?
Thank you in advanced,
Artur
---
Institute of Physics
Czestochowa University of Technology
Ave. Armii Krajowej 19, 42-200 Czestochowa, Poland
e-mail: adurajski at wip.pcz.pl
http://adurajski.wip.pcz.pl
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