I am investigating a bulk structure by ab initio molecular dynamics (AIMD) implemented in VASP.I was wondering, how to choose the initial geometry (= POSCAR file) to run the AIMD simulation. In the literature I saw mainly two different approaches:
- Using theoretical & unoptimized lattice structures, e.g. from a database like MaterialsProject. This includes lattice constant and a basis (for instance in VASP tutorial https://www.vasp.at/wiki/index.php/Liquid_Si_-_Standard_MD).
- Using preoptimized lattice structures, i.e. relaxing the ionic positions in before by e.g. conjugated-gradient algorithm (IBRION=2). And then using the CONTCAR as initial geometry for AIMD (I saw this in different papers) .
From my understanding it has more physical meaning, if the structure is relaxed before.Furthermore, lets say I relax a supercell of 2x2x2 unit cells before, I can duplicate the relaxed supercell and use it as an input for AIMD?
Best,Luca