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Questions and Answers / Phonon bandstructure
« on: September 10, 2019, 12:50 »

I am looking to find a way to reducing RAM occupation when I am running Phonon bandstructure calculation. I access 100Gb RAM, however when I run my simulation I got an error related to shortage of RAM capacity.
I changed the parameters in my input script but still I need to find a way to reduce RAM occupation. If it is possible, please let me know how I can modify the Dynamical Matrix block for possible performance on my computer. I used DFT for my aim in ATK 2019.3.

Thanks for your support.

Questions and Answers / Noncollinear Mulliken Population
« on: July 26, 2019, 14:27 »

In the output of Mulliken Population for Noncollinear calculation, we can find the total Spin Magnetic Moment. What is the unit of the value? is it atomic unit or SI?



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.


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

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


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 ( 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.

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?

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?

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.

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

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

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

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.   

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

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.

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

I have read the following tutorial:

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

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.

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

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

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!

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