[Pw_forum] (no subject)

[yuva rani]

On 6/27/11, yuva rani <syuva2987 at gmail.com> wrote:
> 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.
>