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.

[Rizwan130]

Hello, could you please explain how to convert eigenvalues obtained from VASP to eigns.npy? Additionally, how can I convert k-points to kpoints.npy? I've written Python scripts for these conversions, but they're not working as expected. Thank you!

[QG-phy]

now dftio + deeptb support to train a sktb model using vasp eigenvalues. pls see the tutorial : https://deepmodeling.github.io/DeePTB/quick_start/hands_on/tutorial2_data.html
or the bohr notebook:
https://bohrium.dp.tech/notebooks/68191154759