Dear Sir,
I have a multi-layer (2-layer, 3-layer etc) system and I want to calculate
the charge stored from the scf charge density difference. I have already
sent a mail regarding this and in reply you have sent me a code (gridint.f
code). I have certain queries regarding the code which I have listed below.
Kindly help me to sort these queries.
1. I want to calculate the charge stored on a particular layer and the atom
number of this layer is known.
When the code asks for "add grid property" which one should I use for
finding the charge stored in the bilayer system? Is it RHO or DRHO?
2. In my multi-layer (2-layer, 3-layer etc) system, each layer consists of
18 atoms, so when the code asks for "Integrate around atom No." should I
have to calculate for each atom that belongs to this layer? Whether the
atom number of the atom is the serial number of the atom?
3. The code also asks to provide the value of "Over sphere of radius (in
Bohr)". How should we define the radius? Kindly note that the atoms are
distributed in a rectangular plane in a layer.
4. In the output the charge is given for a particular atom. Is the total
charge storage on a particular layer is equal to the sum of all individual
atom's charges on that particular layer?
Eagerly waiting for your reply
Regards
Harkishan
On Mon, Mar 1, 2021, 02:31 FOURCHES Nicolas <nicolas.fourc...@cea.fr> wrote:
> 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> 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.
>
>
>
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
