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Messages - NW

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1
Questions and Answers / Phonon bandstructure
« on: September 10, 2019, 12:50 »
Hello,

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.

2
Thank you Daniele. But my question is about the Unit of the total spin magnetic moment in output file.

3
Questions and Answers / Noncollinear Mulliken Population
« on: July 26, 2019, 14:27 »
Hi,

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?

Thanks

4
Questions and Answers / Re: BeO unit cell
« on: July 24, 2019, 13:01 »
Hi,

You can use Databases Tool and select Be and O atoms to find different available structures. Then you can import it and do your simulations.


5
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

6
Questions and Answers / Re: Li+
« on: June 14, 2019, 14:24 »
I need to deliver lithium ion directly in my calculations. I think I need a pseudopotential for this aim.

7
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

8
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

9
Questions and Answers / Re: Fatband-Spin.Y
« on: March 14, 2019, 15:54 »
I will sent it via supporting section of Quantumwise.

10
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?


11
Questions and Answers / Re: Spin Orbit Effect in Graphene
« on: February 27, 2019, 13:15 »
To obtain the best results for SOC, is it better to define InitialSpin or RandomSpin in the script?

And can I use RandomSpin for spinpolarized calculation and then use it as a old calculation for non-collinear Spin Orbit?

12
Questions and Answers / Re: Spin Orbit Effect in Graphene
« on: February 6, 2019, 13:10 »
I wanted to calculate my result with Ultra basis set, however the Spin Orbit part of my calculation did not work and I got the attached error. I did the same calculation with Medium basis set and it worked! My ATK version is 2017.1.

13
Questions and Answers / Re: Spin Orbit Effect in Graphene
« on: February 1, 2019, 14:43 »
Great.
Thanks a lot. :)

14
Questions and Answers / Re: Spin Orbit Effect in Graphene
« on: January 30, 2019, 15:04 »
Is it possible to get the bandstructure in both K and K' in ATK?

15
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?

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