QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: danial on July 13, 2015, 22:30

Title: Optimize 2H terminated silicene nanoribon
Post by: danial on July 13, 2015, 22:30

Hi Dear ATK Supporters and Members

I have a problem with optimization of 2H terminated silicene nanoribon, I dont know how can it possible?!

I made silicene nanoribon from tutorials, and dont have any problem with H terminated,  but when I passivated it with 2H, after optimization the structure was collapsed.

May I also kindly ask you if it would be possible to help and guide me to create the  2 hydrogen-terminated silicene nanoribon ?

really appreciate you in advance.

Title: Re: Optimize 2H terminated silicene nanoribon
Post by: Umberto Martinez on July 14, 2015, 15:01

There should not be any difference in the optimization procedure.
Please, attach your input scripts.

Title: Re: Optimize 2H terminated silicene nanoribon
Post by: danial on July 14, 2015, 15:36

Thanks a lot Dear Martinez,

here is my 2H terminated silicene nanoribon before optimization.

I optimized it via DFT method but after it the structure was decomposed.
K-point: 1*1*100
cut of mesh: 150Ry
temperature:300K
basis set: double zeta polarized
pseudopotentioal: LDA

Title: Re: Optimize 2H terminated silicene nanoribon
Post by: Umberto Martinez on July 14, 2015, 16:32

the structure looks like an ok starting point.
Also the parameters you use are fine.

You need to provide the whole script that gave you the "wrong" optimization.
It would be also great if you could attach your log file and finally specify the ATK version you are running.
thanks.

Title: Re: Optimize 2H terminated silicene nanoribon
Post by: danial on July 16, 2015, 13:48

the result is too much to attach. there is some limitation about 400 KB.
how can I send it to you?

Thanks

Title: Re: Optimize 2H terminated silicene nanoribon
Post by: Jess Wellendorff on July 20, 2015, 14:07

How about just attaching the full python script? Are you using ATK 14.2?

Title: Re: Optimize 2H terminated silicene nanoribon
Post by: danial on July 20, 2015, 20:33

optimization problem is solved, and thanks a lot from Dr.Martinez.

Now the calculation of Band Structure is a Problem, my result is not like  this paper :-(
  http://www.nature.com/articles/srep10547