[QE-developers] Reproducibility of results in quantum espresso

[Mohd Riyaz]

Hi
I am doing an adsorption study, what happen was that the number of
optimization steps exceed 100 so the calculation stoped and the energy
value for last step was -3449.81437 Ry. I copied the cell parameters and
the atomic coordinates from the last step in the output file  and past it
in the same input and rerun the calculation. But the energy value after
first scf convergence is much higher (-3449.10281 Ry) as compare to the
value from previously stope calculation, although both the geometry are the
same. In fact the energy after full optimization was 3449.41283 Ry which
also lower than non-optimized  geometry. If anyone can give a suggestion
why is this happening?

Thanku
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