Dear All,
Where can I find the python fit_results.py script to fit the Murnaghan analytic
equation of state ? If anyone can help ? Shouldn’t it be in the Utils ?
Regards
Nicolas Fourches
From: siesta-l-requ...@uam.es <siesta-l-requ...@uam.es> On Behalf Of Andrei
Postnikov
Sent: vendredi 26 février 2021 23:02
To: siesta-l@uam.es
Cc: hdua.p...@gmail.com
Subject: Re: [SIESTA-L] Query regarding charge calculation using SCF charge
density difference
Dear Harkishan,
I think Macroave (in the Util/ of the Siesta distribution)
might be able to do something similar to what you need.
Otherwise, I've a simple script (attached) intended to integrate
(in fact, simply to sum up) the charge density given on the grid over spheres
centered on atoms. The idea was to get a fair comparison with charges
estimated in other ("muffin-tin") codes. This worked fairy well even if not
very fast.
You can modify it to integrate over a user-defined volume.
The algorithm simply runs over all points of the grid to check
whether they fall within the defined shape.
Hopefully this may help,
best regards
Andrei Postnikov
----- Harkishan Dua <hdua.p...@gmail.com <mailto:hdua.p...@gmail.com> > a écrit
:
>
I have a bilayer system which is supposed to act as a nanoscale capacitor. I
have performed the calculations using siesta where I have calculated the charge
stored in the capacitor from the dipole moment. But after communicating the
paper, the reviewers suggested getting the charge stored in the capacitor using
SCF charge density difference. Please guide me on how to get the charge stored
in the capacitor using SCF charge density difference in siesta. I would be
really grateful for any help in this regard.
Eagerly waiting for your reply
Regards
Harkishan Dua
--
Harkishan Dua
PhD Student
Department of Physics
Assam University, Silchar.
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