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Messages - 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 / 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.

3
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

4
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

5
Questions and Answers / Re: Fatband-Spin.Y
« on: March 14, 2019, 15:54 »
I will sent it via supporting section of Quantumwise.

6
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?


7
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?

8
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.

9
Questions and Answers / Re: Spin Orbit Effect in Graphene
« on: February 1, 2019, 14:43 »
Great.
Thanks a lot. :)

10
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?

11
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?

12
Questions and Answers / Re: Spin Orbit Effect in Graphene
« on: January 24, 2019, 13:06 »
I used version 2017. I should use the new one :) :)

13
Questions and Answers / Re: Spin Orbit Effect in Graphene
« on: January 23, 2019, 16:45 »
I found that in current version of ATK, it is not possible to calculate transmission spectrum when we consider SOI. Is it possible to calculate it in the near future by ATK?

14
Questions and Answers / Re: Spin Orbit Effect in Graphene
« on: January 17, 2019, 15:45 »
Thanks again for your great suggestion. I will run the previous scripts with high symmetry points.

Actually, my script is related to strained (2*2) Graphene. Because I firstly built an interface between SiC and Graphene and then remove the SiC. In this process  Graphene was under strain around 8% and I think this value of gap came from strained Graphene.

15
Questions and Answers / Re: Spin Orbit Effect in Graphene
« on: January 17, 2019, 12:39 »
Thanks Petr for your help.
I have another question. I obtained the bandgap of the structure with and without SO interaction. The bandgap value is 0.0001964eV when SOI is not considered. It then decreases to 0.0001564eV when SOI is considered. As far as I know when we consider SOI the bandgap should increase not decrease. I attached again my scripts.

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