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Messages - NW

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46
General 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?

47
General 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.

48
General Questions and Answers / Re: Spin Orbit Effect in Graphene
« on: February 1, 2019, 14:43 »
Great.
Thanks a lot. :)

49
General 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?

50
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?

51
General 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 :) :)

52
General 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?

53
General 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.

54
General 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.

55
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.

56
General Questions and Answers / Re: Electron occupation
« on: December 18, 2018, 13:12 »
I used OMX medium basis set.
Is it a good choice to use OMX or SG15 to obtain Mulliken population?

57
General Questions and Answers / Re: Electron occupation
« on: December 10, 2018, 17:17 »
I obtained Mulliken population as attached file. I cannot understand why there are 4 electrons (spin.up+spin.down) for each carbon atoms. It seems to be 6. Also, for each C atom there are 5 lines for each spin (two S, two P and one d). What are these S belong to? 1s or 2s or 3s?

58
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

59
General Questions and Answers / Re: MD-DFT
« on: November 9, 2018, 14:00 »
Thanks Ulrik.

Do you have any reference related to DFT-MD?

60
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.   

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