atomic_dipole.npy dataset

[919607]

How do I get the atomic_dipole.npy dataset before I train a deep Wannier model for Wannier centroids? Currently my initial dataset was calculated statically by vasp, with five files: coord.npy, energy.npy, force.npy, virial.npy and box.npy, but no atomic_dipole.npy file.

[wanghan-iapcm]

You need to compute the Wannier centers and provide the Wannier centroid as the averge of Wannier centers.

[919607]

Thank you very much for your reply.
Can I use dpdata to generate the required .npy file if I have calculated Wannier centers.xyz with wannier90?

[wanghan-iapcm]

by far dpdata does not support extracting wannier centroid from the wannier90 outputs. You may prepare the data file by yourself.

[919607]

Ok, I will try. Thanks for your help

[Sbandyo1]

Could you please explain how to compute the wannier centres? (I know how it using wannier90. )

Since, you did not use wannier90 for the original dataset, how you manage to do that?

Thanks,