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Questions and Answers / Re: InSe
« Last post by Ulrik G. Vej-Hansen on Today at 09:57 »
This is a ridiculous claim. We have plenty of tutorials showing how to analyze graphene in many forms. Please make a sketch of the device you want to create, if we are to help you create it.
OK, thanks Petr.
Questions and Answers / Re: InSe
« Last post by Emre.Bolghon on Today at 07:57 »
as told you by this software you can not analyze a hexagonal nanosheet :-\
Questions and Answers / Re: Mobility
« Last post by Inaoton on Yesterday at 15:07 »
Thank You Petr   :)
It is totally up to you how to constrain the geometry in this calculation.  See for some guidelines on geometry optimization. Note that the computational settings are to be chosen to achieve convergence of the physical quantities of your interest, e.g., total energy.
Questions and Answers / Re: Mobility
« Last post by Petr Khomyakov on Yesterday at 14:36 »
Dynamical Matrix, Hamiltonian Derivatives and Electron Phonon Coupling are calculated in step 1 and 2A, so that you do not need to redo the calculations in step 3A, and just use Analysis-from-file object in the Scripter.  This part is missing in the tutorial, and we will update it asap. Thank you for spotting this bug.
Questions and Answers / Re: Mobility
« Last post by Inaoton on Yesterday at 12:51 »
Could you please reply  ;)

I have formed a silicon nanoribbon with the bond length of 2.2A and buckling of 0.43A as given in various papers. However I don't know how to optimize this geometry, i.e. selecting the k-point sampling and setting the optimize geometry part, especially in which coordinates (x, y, z) to constrain the cell? I'd be glad if you help about this question please.

P.S. I have attached the silicon nanoribbon unit cell to this post.

Best regards
Questions and Answers / Re: InSe
« Last post by on August 15, 2018, 15:35 »
Thank you so much for your reply, but I have another question, which step the structure should change to hexagonal?!
You did not say that and when I build the InSe by your way and change the structure to hexagonal I think the band structure become wrong!!
I attached band structures for InSe 4.4 and InSe 2.2.
Also, when I build a device as you have guided, K point is active in three directions, is it right?

Thanks for your response
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