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Dear All,

When calculating the LSCC U values of VS2, the results are as follows (Calculation Converged). What do the corresponding values of the two 3d orbits mean?

| Calculated LSCC U values (in eV)                                             |
| l = Thomas Fermi screening length (in Angstrom)                              |
|   0   V    (l=0.29)  3d: 6.02  3d: 1.49                                      |

Thank you for your help.
yes you can see after 10ps both are coming close to each other..
If you are using DFT then 2-3 ps is enough for equilibration however for classical forcefield, do use longer timescales maybe up to 100 ps.
This is the results after 10ps. And the timestep is 1.33fs 200steps.
Good afternoon, Hope everyone doing well.   Just to ask:  How to change the work function of spatial region (Metal)? How to choose the type of metal for metallic gate?

Also, How to provide contact materials at the junction or electrodes on both sides of the device (Device from bulk)  using Quantum ATK?

Thank You.
General Questions and Answers / 1D projector sum, average and line
« Last post by lohy on June 13, 2024, 09:38 »

I am using the 1D projector in quantumATK to visualise different things. In that regard I got confused reading the forum as well as the tutorial as to how I should understand the different projections.

In this tutorial ( it is written as "With this tool you can project a potential or density along a certain direction, integrated or averaged over the two directions perpendicular to it. "

But in this post ( from 2022,  it is not an integral " It's not an integral over the perpendicular direction, just a sum or average."

So my question is, how do you calculate/how should I understand, the sum, average and line in the 1D plot? 

Thanks in advance,

I think this is the equilibration period since the simulation has only progressed a few femtoseconds. Can you show behavior after 10 ps?
General Questions and Answers / Re: Radial distribution
« Last post by Lim changmin on June 12, 2024, 10:37 »
Thank you!!
I finally found MD analyzer that you mentioned!
Thank you for your reply on question 1,2.

These are the pictures from my MD simulator.
As seen in the pictures, the reservoir temperature and temperature don't aligned together.
I used NVT-nose hoover both, each step of 752(time step : 1.33 fs), 3500(time step : 1.33 fs).
I will try to answer:
1. Reservoir temperature is like the temperature you set on the AC in your room, i.e., the reference temperature you want. Then there is instantaneous temperature- which is the actual temperature calculated from kinetic energy of atoms. Insta. temp. oscillates around the reservoir temperature.
2. I would suggest to heat the system slowly from 300 to 3000K. (The term slowly is generic here- it depends on how much computational resources you have, type of study you want to conduct etc. Also, more slow means more time taking process).
3. Can you please the graph? I don't understand.
General Questions and Answers / Re: Radial distribution
« Last post by AsifShah on June 12, 2024, 09:21 »
You can use inbuilt function in QATK to plot radial and angular distribution.
When you single click on MD trajectory, there will be an option to the right where you can choose "MD Analyzer"
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