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Topics - NW

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1
Hello,

I am looking to find a way to connect ATK 2019-03-SP1 to license server via command line in linux. I know that it is possible very easy via graphical interface but I cannot access it in my machine. Please help me to do that in linux terminal.

Thanks

2
Questions and Answers / Li+
« on: June 13, 2019, 11:36 »
Hello,

I am looking to find a way to import Li+ in my calculations. Is it possible to do that in ATK?

Thanks

3
Questions and Answers / Calculating topological invariants
« on: April 9, 2019, 12:31 »
Dear ATK experts,

I want to know that is it possible to use output of ATK for Z2Pack (http://z2pack.ethz.ch/doc/2.1/index.html) to calculate topological invariants? if yes please help me to do that.
Otherwise, as a suggestion please add it in the next version of ATK.
Thanks

4
Questions and Answers / Fatband-Spin.Y
« on: March 12, 2019, 11:29 »
Dear ATK expert,

I calculated the Fatband for Spin.Y and I got the attached picture. I just want to ask that do the red and blue lines correspond to projection of  Spin Up and Down or there is another meaning for these two colors?


5
Questions and Answers / Avoiding eggbox effect
« on: January 30, 2019, 13:53 »
Dear ATK experts,

I need to reduce the eggbox effect in my calculations. How can I do that in ATK?

6
Questions and Answers / Spin Orbit Effect in Graphene
« on: January 15, 2019, 16:38 »
Dear ATK experts,

I calculated bandstructure of (2*2) Graphene when spin orbit interaction was considered. I considered two ways to calculate it. Firstly, I used spin polarized and defined initial spin for my calculation and then used this calculation for Noncollinear Spin Orbit (Script 1). Secondly, I used directly Noncollinear Spin Orbit calculation to obtain the bandstructure (Script 2). The results were completely different as you can see from the attached pictures.
I could not find the reason behind this difference.

7
Questions and Answers / Electron occupation
« on: November 26, 2018, 17:50 »
Hello,

Can I obtain the electron occupation for each orbitals in ATK? If yes, how?
Thanks

8
Questions and Answers / MD-DFT
« on: November 9, 2018, 12:14 »
Hello,

I want to use DFT instead of Classical method to run molecular dynamics, but it is little bit confusing for me that how it is possible to use DFT-MD. Because DFT just can be used in zero temperature, while in MD we can apply different temperatures.   

9
Questions and Answers / NEB
« on: November 5, 2018, 16:04 »
Hello,

I run a NEB simulation and I provided the script file in the attachment. The simulation created a lot of NEB hdf5 files as Nudged Elastic Band_0, Nudged Elastic Band_1, Nudged Elastic Band_2, ... . Why I got a lot of files? and which one is the results? because each of them is different from the others.

10
Questions and Answers / noncollinear and noncollinear Spin Orbit
« on: October 25, 2018, 12:12 »
Hello,

I have read the following tutorial: https://docs.quantumwise.com/tutorials/noncollinear_calculations_for_metallic_nanowires/noncollinear_calculations_for_metallic_nanowires.html#noncollinear-calculations-for-metallic-nanowires

But I am little bit confused what is the difference between noncollinear and noncollinear Spin Orbit?

11
Questions and Answers / Molecular Dynamics (MD)
« on: October 22, 2018, 11:34 »
Dear ATK experts,

I want to run MD and increase the temperature during the simulation from 300K to 1000K. Is it a good way to use NVT ensemble? and select 300K in initial velocity section and 1000K for reservoir and final  temperatures?
Because as far as I know in the NVT  ensemble the number of particles, the volume and the temperature are fixed.

12
Questions and Answers / Extract Optical Data
« on: September 17, 2018, 22:31 »
Hello,
I want to extract data related to optical absorption via wavelength. Is it possible? I used version 2017.1.

13
Questions and Answers / 2D plot
« on: May 20, 2018, 22:14 »
Hello,

I just want to know how to use new 2D plot framework in VNL 2017.1 for plotting combined bandstructure and DOS ? also how can I obtain the projected DOS? I was looking for the answers in your website but I could not find them!

14
Questions and Answers / Graphyne
« on: April 16, 2018, 12:41 »
Hello,
I have recently calculated the bandstrucutre, DOS and transmission of a Graphyne by DFT-1/2 method. The output results show a 0.2eV band gap in DOS and transmission but in bandsturture  I got 0.77eV! Why the values of the band gap are not equal?  I attached the results.

15
Questions and Answers / Pb element
« on: April 5, 2018, 13:50 »
Hello,

I used Pb(alpha) from database and repeated it in 3 dimensions. It seems that there is no chemical bond between the Pb atoms! Is it a correct structure?

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