Open maaliso opened 3 months ago
Hello,
Your code looks good to me. Do you mind sharing your input file here? I will test it from my side.
uc_relaxed (copy).txt Hi jic198, Thanks for your reply. This is the POSCAR file, where the unit cell is. I just changed the extension of the file so that it will be attached to the comment.
I used your POSCAR file and it generated the structure I expected. I used uc_a=3, uc_b=3
. Is it not what you wanted?
POSCAR.txt
Yes, it is what I want. I see. Interesting. I got this too with the web interface, but I don't know why I don't get it from the python package of aimsgb. code_for_gb_generation.txt
I will attach the python file with I used right now to replicate what you did, with the output and everything and I didn't remove the mistakes even. If you have time and can check this, I would appreciate it. Otherwise, maybe I need to update the version of aimsgb that I have.
I didn't see any error in your code. Could you update aimsgb and try again?
Hi everyone,
I am trying to use the aimsgb python version to generate Rotation Axis [111], Grain Boundary Plane (1 -2 1) grain boundaries, but it is not working on the python interface. I tried the same with the website interface and it working and generating a structure. Is there any special thing about this specific arrangement or structure?
My code is:
When I try this code, I always get a unit cell in the output even though the same code is generating all other structures that I have used.
Thanks in advance for your help!!