Atomistic and quantum simulations of materials
MSE-468
Lab 1 – Assignment and scripts
This page is part of the content downloaded from Lab 1 – Assignment and scripts on Sunday, 29 June 2025, 21:11. Note that some content and any files larger than 50 MB are not downloaded.
Description
This folder contains the assignment and some scripts that you will need for the exercises. Moreover, it also contains the EAM potentials that you will use.
Update:
- In the template input file which is part of the assignment file, we updated the Lennard Jones cutoff to 20. It was set to 10 in the first version of the assignment. This was especially important for exercise 1 C, when fitting the bulk modulus, as there would be a jump in the energies when expanding to volumes larger than the minimum volume. For the other exercises, you can keep your results that you’ve already obtained with 10. Just indicate which cutoff you’ve used.
- We removed a comment related to exercise 6 (last paragraph in the previous version, starting with: In Problem D, you have to plot the energy E), which was a leftover from a previous version. It’s not related to the actual exercise 6 D, so please use the updated version, to avoid any confusion.
- We uploaded all references as some of you had some issues to access them.