[Pw_forum] (no subject)

yuva rani syuva2987 at gmail.com
Mon Jun 27 18:12:51 CEST 2011

Sir I have just started working with quantum espresso. I am
constructing a aluminium layer with 112 atom - 2 layers. I relaxed the
structure obtaininga negative energy. But for the same parameters the
SCF calculation has energy in terms of positive values. Whether it is
correct or wrong, and here in the total energy sum the ewald
contribution is more. How should I decrease this ewald contributiion
and what parameter should be adjusted in the input.
Here I have attached the input and output file for the aluminium
pentacene stacking in which pentacene is at a distance of 3.5
angstrom. Here the total system is not relaxed and only the SCF
calculations are perfomed.
Please any one suggest idea on this results and also give me the
detailed usage of constraints and how to apply constraints in this
problem during relaxation.
Thanks in advance.
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