[Pw_forum] Planner average charge density difference calculations

[Amrit Sarmah]

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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