Atomistic and quantum simulations of materials

If you need (or want) to run the codes directly on your computer

For your reference, the "essential" codes installed in the VM are: LAMMPS, Quantum ESPRESSO 7.0, Gdis 0.90.0, XCrySDen 1.6.2, Xmgrace 5.1.25, Gnuplot 5.2.

Note: This is NOT required for this course, and actually we can only provide limited help in case codes do not work on your computer. The official way to run the exercises is inside the Virtual Machine provided with the course.

Testing the Virtual Machine (by Thursday 27th February)

We ask all students to test the VM by Thursday 27th February and then provide a very short feedback form (4 questions), link below. This is needed to know if everybody can correctly use the codes in the VM, and so we can help you (if needed) before the start of the first lab.

Follow the short instructions in the file below, and then report back on the feedback form (link below)

IMPORTANT! Do not run Quantum ESPRESSO directly inside the shared folder. This will create problems because some files get wrong permissions and cannot be deleted anymore (and your calculations will crash!) Run anywhere else (e.g. on the Desktop of your VM). Then, at the end, you can copy relevant inputs and outputs to the shared folder, if you need to copy them out.