Can we prepare training data with PW DFT?

[Youhaojen]

Hi, can we prepare our own training data with VASP or QE?

[QG-phy]

Yes, we can. DeePTB can take eigenvalues from DFT calculations as training labels. One just needs to preprocess the eigenvalues file from the specific DFT package like VASP or QE to the eigs.npy file format.