I don't know if you did it correctly. A plot does not show this! But from
what you describe it sounds correct to me.
However, it seems that you have a dipole in the system, i.e. you should add
the dipole correction for this calculation.
Den lør. 3. okt. 2020 kl. 11.19 skrev Harkishan Dua :
>
Dear sir,
I have generated the data set (VH_z.dat file) for my structure using SISL
and generated its plot using gnuplot. And from that plot, I have taken
points 1 and 2 (given in the 1.5.png file) for calculating the
potential difference for my structure. But the potential difference that i
am
How did you do it? How were your unit conversions etc.?
Remember that sisl automatically converts to eV and Ang when reading siesta
files.
Den man. 21. sep. 2020 kl. 15.22 skrev Harkishan Dua :
> We are working on a system similar to the paper attached. In the paper it
> can be seen in Figure
Hi,
Den søn. 6. sep. 2020 kl. 16.36 skrev Harkishan Dua :
> Dear sir,
> I am trying to generate the potential plot for monolayer CdS and Bilayer
> CdS systems using sisl. and with that I am getting the plots of the ones I
> have attached with this mail.There are some queries that I wished to
>
Dear sir,
I am trying to generate the potential plot for monolayer CdS and Bilayer
CdS systems using sisl. and with that I am getting the plots of the ones I
have attached with this mail.There are some queries that I wished to
clarify:
1. As both structures are planar Z coordinates are fixed for
Thanks Nick for this update on sisl :-)
On Tue, 1 Sep 2020 at 22:00, Nick Papior wrote:
> Hi,
>
> In this it seems you don't need the filtering that macroave is capable of.
> In that case you can use sisl to create the data for you.
>
> The command would be something like this:
>
> sgrid
Hi,
In this it seems you don't need the filtering that macroave is capable of.
In that case you can use sisl to create the data for you.
The command would be something like this:
sgrid siesta.VH --average 0 --average 1 --out VH_z.dat
which will write a 2 column data file with z coordinates (in
Hi,
> I am trying to generate the potential plot using macroave and for that I
> have taken the .XV file and made it to run it with the macroave.in file.
> But there are some queries that I have not understood regarding the
> macroave.in file. And I would be very glad if any one could help me in
Dear sir/ma'am
I am trying to generate the potential plot using macroave and for that I
have taken the .XV file and made it to run it with the macroave.in file.
But there are some queries that I have not understood regarding the
macroave.in file. And I would be very glad if any one could help me
Hi,
For this, you need to activate this tag "SaveElectrostaticPotential" to
true for siesta to generate the total electrostatic potential file named
SystemLabel.VH. Then you use siesta utility "macroave" from Util/macroave
directory to plot the variation of the potential along the layers.
Best,
Dear Sir/Ma’am
I am new to siesta, and I wish to find the variation of potential in a
bilayer system with respect to the distance between the layers. Could you
please tell me how I can do that with siesta? I wish to generate a plot
similar to the one attached along with this mail which was
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