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
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
are placed under the same directory.
Users also need to provide the projector file
along with the path in
An example of running ABACUS SCF with trained DeePKS model has been provided here.