Author Topic: How can I get the same spin bandstructure use ATK 11.8?  (Read 5871 times)

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Offline zdhlover

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How can I get the same spin bandstructure use ATK 11.8?
« on: November 13, 2013, 03:11 »
I have been use ATK 11.8 compute the spin bandstructure of N doped  ZGNR, but I can't get the same results as the append spin bandstructure wiht same geometry.
How can I get the same spin bandstructure use ATK 11.8?

By the way,I have been use GGA method ,the gap become larger than LDA method, what can  I do?

Offline Nordland

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Re: How can I get the same spin bandstructure use ATK 11.8?
« Reply #1 on: November 13, 2013, 08:50 »
The reference calculation is made with what software?
I think the reference calculation is prepared to be in an anti-symmetric spin state.

Offline zdhlover

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Re: How can I get the same spin bandstructure use ATK 11.8?
« Reply #2 on: November 13, 2013, 17:34 »
Thanks your reply :)
The reference calculation is made with Domol3
The reference calculation is prepared to be in antiferromagnetic(AFM) phase, I also ues this phase,but...
« Last Edit: November 14, 2013, 02:34 by zdhlover »

Offline Anders Blom

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Re: How can I get the same spin bandstructure use ATK 11.8?
« Reply #3 on: November 13, 2013, 22:28 »
The structures are not the same. The width of the ribbons are different.

Offline zdhlover

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Re: How can I get the same spin bandstructure use ATK 11.8?
« Reply #4 on: November 14, 2013, 02:34 »
Thanks your reply, I will test it. :)

Offline zdhlover

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Re: How can I get the same spin bandstructure use ATK 11.8?
« Reply #5 on: November 18, 2013, 09:51 »
I use the same structure and the width of the ribbons are same, but I also didn't get the same bandstructure

The append files  are the bandstructure I get and the script I use

Offline zdhlover

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Re: How can I get the same spin bandstructure use ATK 11.8?
« Reply #6 on: November 20, 2013, 08:43 »
I try to increase the k_point_sampling, but  I aslo can't get the same spin bandstructure
Could you give me some good advice?

Offline zdhlover

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Re: How can I get the same spin bandstructure use ATK 11.8?
« Reply #7 on: November 25, 2013, 03:08 »
The structures are not the same. The width of the ribbons are different.


Can you help me?

Offline Anders Blom

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Re: How can I get the same spin bandstructure use ATK 11.8?
« Reply #8 on: November 25, 2013, 15:05 »
First, an observation: the geometry in the paper is still slightly different. Your script doesn't show any geometry optimization although the N atom is placed slightly differently compared to the edge C atoms so maybe you did that before preparing the band structure calculation script? But even if so, your C-N bond length is a bit larger than in the article, 1.40 Å compared to 1.38. I doubt that this would change the whole structure from semiconducting to metallic though...

Now, I did run the calculation and got similar results to you for 9 k-points; in general I would not expect that you need as many as 200 points, and this was indeed the case.

I then had an idea: I changed to fewer k-points, in fact just 1 in the C direction. In this case I get the structure to be metallic! But is the result correct? I guess not, as it's just a result of bad k-point sampling. I can't be sure that this is THE difference compared to the paper, but one must always keep in mind the possibility that the reference calculation could be wrong - and upon careful reading of the paper it appears they use 3 k-points. I don't have time to rerun it now for 3 k-points, but you could test that yourself. And then, you may have a nice result to publish, with your 200 k-point result which contradicts the paper :)