[Pw_forum] Planner average charge density difference calculations

[Manjusha Chugh]

Dear Amrit Sarmah

Can you elaborate your systems a bit more? It would be better if you can
provide your input files for the complex and monomers.

Thanks
Regards
Manjusha Chugh
Research Scholar
Chemistry, IIT Kanpur


On Thu, Sep 21, 2017 at 12:25 PM, Amrit Sarmah <amritjorhat2009 at gmail.com>
wrote:

> Dear PWSCF users,
> I am new to Quantum Espresso and any kind of help from your end will be
> highly appreciated.
> I was trying to compute the planner average charge density difference to
> realize the charge transfer prospect. As a standard procedure,
> 1. I have calculated the charge densities for complex and two individual
> monomers.
> 2. Using average.x utility (weight = 1.0 for the complex and -1.0 for the
> two monomers) I have calculated the plane average charge densities.
> Now, in the average output file, there are three columns and I came to
> know that the middle on is the average value and the last one is the
> macroscopic average. I have plotted the first two columns to get the
> differential charge density plot. It seems that the planner average charge
> density values are too low ( not as per our expectations) and indicating
> negligible charge transfer. I think I have missed something and not able to
> get the correct planner average differential charge densities.
> Can anyone enlighten me in this particular calculation? It will be great
> if any can elaborate with some example inputs.
> Thank you in advance
> Amrit
> *Dr. Amrit Sarmah *
> *PostDoc Fellow,*
> Department of Molecular Modelling
> Institute of Organic Chemistry and Biochemistry ASCR, v.v.i.
> Flemingovo nám. 2, CZ-166 10 Prague 6, Czech Republic
>
>
>
>
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