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: [email protected] http://adurajski.wip.pcz.pl
QE-6.4.1.pdf
Description: Adobe PDF document
QE-6.5.pdf
Description: Adobe PDF document
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