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Incorrect Si band structure
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Topic: Incorrect Si band structure (Read 6015 times)
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usk
New QuantumATK user
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Incorrect Si band structure
«
on:
August 12, 2016, 03:39 »
Dear all,
I am a new user of ATK. I cannot get expected band structure in the following tutorial.
http://quantumwise.com/support/tutorials/item/107-calculate-the-band-structure-of-a-crystal
Although I follow the tutorial and set the same calculation condition, I got wrong band dispersion (please find the attached picture). The number of bands is larger than that of the tutorial, particularly for conduction bands. Any response will be appreciated.
FYI: the version of ATK is 13.8.2.
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Petr Khomyakov
QuantumATK Staff
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Re: Incorrect Si band structure
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Reply #1 on:
August 12, 2016, 09:19 »
The attachment is missing in your post. Could you please post the picture and python script of your calculation?
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usk
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Re: Incorrect Si band structure
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Reply #2 on:
August 12, 2016, 09:46 »
Dear Petr Khomyakov,
I have attached 2 files, python and jpg.
Can you see the attachment?
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Anders Blom
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Re: Incorrect Si band structure
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Reply #3 on:
August 12, 2016, 10:33 »
There is nothing wrong with your calculation, rather the picture in that tutorial is wrong. I don't know where it comes from, it does not look like Si at all...
The newer version of this tutorial (showing a correct band structure) is here:
http://docs.quantumwise.com/tutorials/crystal_bandstructure/crystal_bandstructure.html
«
Last Edit: August 12, 2016, 10:40 by Anders Blom
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usk
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Re: Incorrect Si band structure
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Reply #4 on:
August 15, 2016, 05:28 »
Dear Anders Blom,
Thank you very much for your kind reply!
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Incorrect Si band structure