QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jim12565 on August 15, 2018, 20:01

Title: How to optimize the geometry of a Silicon nanoribbon?
Post by: jim12565 on August 15, 2018, 20:01

Hi

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
Jimmy

Title: Re: How to optimize the geometry of a Silicon nanoribbon?
Post by: Petr Khomyakov on August 16, 2018, 14:40

It is totally up to you how to constrain the geometry in this calculation.  See https://docs.quantumwise.com/tutorials/geometry_optimization/geometry_optimization.html 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.

Title: Re: How to optimize the geometry of a Silicon nanoribbon?
Post by: jim12565 on August 17, 2018, 08:52

OK, thanks Petr.