QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: HIMANI on December 29, 2014, 07:58

Title: contour plot
Post by: HIMANI on December 29, 2014, 07:58

I want to plot the contour plot for vacancies present at si-al2o3 interface. Can anyone provide me script for it?

Title: Re: contour plot
Post by: Anders Blom on January 12, 2015, 11:02

Contour plot of what?

Title: Re: contour plot
Post by: HIMANI on January 28, 2015, 06:57

contour plot for showing traps and vacancies at the interface.

Title: Re: contour plot
Post by: HIMANI on January 28, 2015, 08:35

We want the same contour plot for defects at si-al2o3 interface as given in the attachment for si-si3n4 interface in fig. 4. Is there any provision in this simulation tool to get this plot?

Title: Re: contour plot
Post by: Anders Blom on January 28, 2015, 10:12

So you want a contour plot of the defect density. That's pretty essential information - how could anyone know you didn't mean a contour plot of the electron density, or electrostatic potential, or something else...

Yes, you can do this kind of study using ATKClassical, since ATK contains the essential ingredients needed: the Tersoff potential by de Brito Mota, the capability to do MD (also the melt and quench preparation step), and to compute the local coordination of atoms, i.e. produce the data that can be turned into the contour plot.

But it's not a single script to do all this, it's a big scientific study.

Title: Re: contour plot
Post by: HIMANI on January 28, 2015, 11:42

We are not having the license for the ATK CLASSICAL. Is there any other way to do this?

Title: Re: contour plot
Post by: Anders Blom on January 28, 2015, 12:00

ATKClassical is free for academic customer who have a valid license for ATK 2014 or later. You just need to contact the sales office that provided the license and add this feature to your license file. If you have an older version of ATK (13.8 and older) then you cannot use this, however.

Title: Re: contour plot
Post by: HIMANI on January 28, 2015, 12:58

Thank you sir!
Please provide me with further assistance for how to plot this defect density plot?
Which analysis we need to do and which view will provide this kind of plot?

Title: Re: contour plot
Post by: Anders Blom on January 28, 2015, 14:37

You should follow the steps outlined in the article. For instance,  to amorphize the system you may follow the tutorial: http://quantumwise.com/publications/tutorials/item/845
Then you run the MD simulation, I can warmly recommend our MD tutorial http://quantumwise.com/publications/tutorials/item/732-basic-molecular-dynamics-tutorial
Finally the local structure analysis will be similar to this tutorial: http://quantumwise.com/publications/tutorials/item/576

Title: Re: contour plot
Post by: HIMANI on March 17, 2015, 09:22

I have followed your tutorial and generated my structure. Now I need to plot the electron localization function for it like it is given in the above paper. How can I modify the ELF to get the desired contour plot?
 Please do reply.

Title: Re: contour plot
Post by: Anders Blom on March 18, 2015, 04:23

The paper you attached has no ELF plot.

Title: Re: contour plot
Post by: HIMANI on March 18, 2015, 06:23

Sorry!! I m talking about the plot mentioned in this paper(Fig. 6). Please check!!
And also tell how to plot the defect density plot mentioned in the previous paper?

Title: Re: contour plot
Post by: Anders Blom on March 18, 2015, 15:01

To plot ELF, just calculate it (it's one of the available analysis options for DFT calculations in ATK) and then plot it as a cutplane (contour plane) using the Viewer.

The defect density plot is a rather special one, but the method to produce it is described in the paper, you can just follow that.

Title: Re: contour plot
Post by: HIMANI on March 19, 2015, 06:10

K sir!!
Thanks..