Elastic
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jochym
A module for ASE for elastic constants calculation.
First of all, thank you so much @jochym for sharing your Elastic code with the community. Here I would like to report my concern about the convention of strain in...
Was wondering if you have any guidance on how might be able to proceed with using `ASE LAMMPSlib`. I tried to simply pass the `ASE LAMMPSlib` calculator object but got...
Dear Dr. Jochym I was trying to calculate the elastic constant for Zirconia and was facing these this error. Can you please help in solving this In [1]: # Import...
Thank you so much for sharing your code. I met some issues in the code. I think the equation used in file 'elastic.py' function 'BMEOS' is not Birch-Murnaghan equation. It...
Hi again, I installed the elastic package, and I used the test case in 'tests' folder. I ran it, but it had an error 'ImportError: cannot import name 'Crystal' from...
Dear Prof. Jochym, Thank you for sharing your code to compute elastic constants. May I have a question related to the usage of pressure in stress-strain relationship, at this line...
Elastic is a very convenient tool for calculating elastic constants of crystals. Thanks a lot for the continuous development. I would like to bring the following points into attention if...
