SingletC

> Hello @SingletC > > Assuming that you FRP client is a windows machine I have written a powershell script for you which you can run as a batch file...

you keep initializing new calc instances each time. `structure.calc = XTB(method="GFN2-xTB")` try to reuse the same calc instance will help. but this seems to indicate there is an issue with...

I can confirm reuse the calc object can avoid memory problems. The below code has no issue. ```python from ase.atoms import Atoms from xtb.ase.calculator import XTB atoms = Atoms('H2',positions=[[0,0,0],[0,0,1]]) atoms.calc...