Topics

16

General 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

17

General 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

18

General 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?

19

General 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?

20

General 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.

21

General 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

22

General 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.   

23

General 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.

24

General 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?

25

General 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.

26

General 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.

27

General 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!

28

General 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.

29

General 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?

30

General Questions and Answers / Bismuth

« on: February 9, 2018, 10:09 »

Hello,

I tried to build a Bismuth nanowire but it is not possible in VNL due to lattice structure of Bi (Rehombohedral). Is there any solution for this problem in VNL?

Thanks