[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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