When I calculate the optical nonlinear susceptibility, I find that different rprim values will yield different results, some of which do not meet the symmetry requirements. I think the reason may be as mentioned in the figure. So, how can I get the same orientation?Thanks!
https://docs.abinit.org/faq/pre_and_post_processing/#how-can-i-visualize-a-structure
Dear user,
The only thing I can see to fixed the orientation of the structure is to use rprim instead of angles. You might have to do it by hand. You can help yourself using VESTA.
If anyone knows an easier trick, please tell us!
Best,
Olivier
Thank you! Can you tell me what the correct procedure for vesta is? The orientation matrix I obtained in the objects-orientation module of vesta is still problematic, as shown in the figure
Hello everyone, I attempted to manually set the lattice parameters for my structure. The space group of my structure is tetragonal with space group 122, so I used the body-centered cubic representation for rprim and the conventional cell vector length for acell. However, Abinit treats my structure as a face-centered systemand space group is 9. Did I make a mistake somewhere in my settings?
tnlo_6.abi (7.6 KB)
tnlo_6.abo (78.9 KB)
Dear user,
I don’t understand what you are showing. On the VESTA picture, the structure seems to have 60 degrees angle and one atom in the unit cell, while the information below says angles of 90 degrees and two atoms in the unit cell. Also, it says a=b=c=4.066, while in your information in the last message, you have 5.44244. This is very hard to understand what you are doing. Finally, your rprim vectors are seemingly symmetric, so I do not understand why your third value for acell is different.
Let me note that this question became very technical and not specifically related to ABINIT. This forum is really about the ABINIT functionalities, not general condensed matter physics question. Thus we will not be putting extensive work in trying to solve this issue.
Best,
Olivier
Dear Olivier
I’m sorry, my description was misleading. The second and third posts were not referring to the same structure. Anyway, thank you very much for your help.
Best,
Jiang