QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Malek on July 4, 2018, 16:31

Title: How to create zrs2 nanotube
Post by: Malek on July 4, 2018, 16:31

Hello,

I have been trying to create a zrs2 nanotube and ofcourse  I followed this tutorial steps http://docs.quantumwise.com/tutorials/mos2_cnt.html?highlight=wrapper
when I try the same steps with anatase cell and apply the tube wrapper tool, instead of having a circle, I have something twisted, forming a spiral, and the bonds are destroyed. And even have this problem whit mos2 please help me about it
Regard

Title: Re: How to create zrs2 nanotube
Post by: Petr Khomyakov on July 6, 2018, 11:09

When saying that you are having this problem with MoS2, do you mean that you are unable to reproduce the tutorial result for the MoS2 example?

Title: Re: How to create zrs2 nanotube
Post by: Malek on July 9, 2018, 20:32

Dear sir
I solve that problem and now , i can simulate it but:
1-when use lattice paramiter that com in article for zrs2, it seams my result is not true, i attach it as bad-zrs2, please see
2-but when double lattice paramiter ( 3.663,  11.654) ، and atomic possition is     Zr= 1/3 2/3   1/4 , S= 2/3   1/3    0.121  ,  S=2/3   1/3    0.379   , the problem that i say in up, is not exist, the result is attached below,
- what is the reason at 1 row?
- is the action method in 2 row true?
Thanks a lot

Title: Re: How to create zrs2 nanotube
Post by: Ulrik G. Vej-Hansen on August 2, 2018, 15:19

It is impossible to say from pictures alone whether a structure is physical or not - if you do not have a literature reference to compare to, you will need to do calculations to determine if the structure is (meta)stable.