[Pw_forum] Difference in Total energies!

[Balaji Ramanujam]

Dear QE users:

I am finding a difference in the Final energy of the same atomic
configuration run for a relax calculation on two difference version of QE
(5.0.2 and 4.2.1).

The values are
a) in case of QE 5.0.2  --> Final energy   =    -671.7960117280 Ry
b) in case of QE 4.2.1  --> Final energy   =    -671.7960095330 Ry

To my surprise, there is a change in the symmetry guess and which is
reflected in the # of K-points (19 for 5.0.2 and 10 for 4.2.1) predicted.

I would like your suggestion in taking the reliable results from these two.

Thanks
Bala

-- 
Balaji Ramanujam
Postdoctoral Research Fellow
Physics Department
Boise State University
Boise, Idaho
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