Running ABACUS with DeePKS model

Once the DeePKS training process is converged, users may perform ABACUS SCF calculation with the DeePKS model loaded. Compared to a normal ABACUS SCF job with lcao basis, one needs to add the following keywords to INPUT file:

<...other keywords>
deepks_scf: 1                 # run SCF job with DeePKS model
deepks_model: model.ptg       # provide the model file; should be correctly located

Note that the path of model.ptg should be provided along with the file itself. The above input works only if model.ptg and INPUT are placed under the same directory.

Users also need to provide the projector file along with the path in STRU:

<...other keywords>

An example of running ABACUS SCF with trained DeePKS model has been provided here.