Hello everyone, I’m new with ASE and would like to know how to pass the initial geometry of an amorphous material (an xyz block) to AIMD simulation using QE. My idea is to do the quantum simulation and analyze (via ASE) the vibrational spectrum of the system. Thank you very much, Raul Cohen.
You need to read the file with
ase.io.read() or similar so you have an Atoms object.
Then use that Atoms object to set up the calculation. Not sure if that helps.