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ksyang2013 / aimsgb

Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
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No atoms in the grain boundary #6

Closed Vaibhav51093 closed 1 year ago

Vaibhav51093 commented 2 years ago

Hi

I am using this package for grain boundary generation. My question is regarding the restriction on the number of atoms. How can I define no of atoms?

jic198 commented 1 year ago

I apologize for the late reply. There is no restriction on the number of atoms. Could you be more specific about your question? There are a number of ways to change the grain boundary size, like unit cell of each grain, etc.

Vaibhav51093 commented 1 year ago

Hi Thanks , I have another question related to grain boundary creation for non-cubic crystal. I tried to create grain boundary using your tool but I fail to create it. My grain boundary was not stable. If you can help me with that then will be great help. For your understanding, I would like to tell you that I have rhombohedral, monoclinic and triclinic system.

jic198 commented 1 year ago

I recently improved the code to better deal with hexagonal and trigonal structures. However, the latest aimsgb may not be able to generate a GB from a rhombohedral, monoclinic or triclinic structure. The key is to make each grain orthogonal and I think it may be impossible for some low symmetry structures. You can try the grain.set_orthognal_grain function, but note that it would break inherent symmetries in the grain and I am not sure whether the generated GB makes sense. That's why I am hesitated to show it to the users. What happened when you used the normal approach? Did aimsgb hang there forever?

Vaibhav51093 commented 1 year ago

THE INTERNAL SYMMETRY WAS BROKEN when I used the normal approach in Aimsgb to create GB for rhombohedral. I see one grain is stretched more than the other, and that is leading to strain in my grain boundary. I also figured out that this is the reason for the failure of my grain boundary. You are right that your software breaks internal symmetry and I also see that.

jic198 commented 1 year ago

What's the version you used?

Vaibhav51093 commented 1 year ago

Currently, I am using 'aimsgb 0.1.0'.

jic198 commented 1 year ago

Could you try the newest 1.0.1? Please refer to this documentation to use aimsgb, as I have made some major changes for the code. Also, if you don't mind, you can send me a structure and the type of GB you want to generate. I can test it from my end.

Vaibhav51093 commented 1 year ago

Sure. May I get your email so that I can send you the structure? I need to create a twist and tilt grain boundary.

jic198 commented 1 year ago

Here is my chengjianli90@gmail.com.

SUNWOUNG commented 1 year ago

Hello,

As you know, the AIMSGB works to create grain boundary with (0,0,1) Σ5 [1,2,0] for our non-cubic crystal structure. but, there is still a challenge.

As I understand, we can only get the GB information related to cubic. So, some of them cannot contribute to the CSL in our structure. The main problem is whether we cannot know whether there is no CSL in structure or it needs to take more time. Because it takes about 1 hour to generate GB. For example, in the case of (1,1,1) Σ3 [1,1,1], I stopped the algorithm after running for 5 days more. Therefore, I ask to you for notification if the algorithm cannot find CSL.

I appreciate for your attention to read this comment.