triqs_dftkit.wien2k.driver.Driver.run_dft_only

Driver.run_dft_only(n_iter=None, force_scf=False)

Run the DFT SCF cycle and stop: no projectors, no dmftproj, no HDF5.

Not part of the DftDriver contract. This is for plain WIEN2k runs and for driving the cycle under external control; case.indmftpr is not needed.

Parameters:

n_iterint, optional

Run exactly this many cycles and return, converged or not. Pass 1 to advance a single step. The default, None, iterates to convergence and raises if max_scf_iter is exhausted.

force_scfbool, optional

Start over from scratch, discarding the accumulated case.scf history and the Broyden files, instead of reusing a converged result or continuing a partial one. Ignored when n_iter is given, since a fixed number of cycles was asked for explicitly.

Returns:

list of (float, float)

The (:ENE in Ry, :DIS) history, including cycles already on disk.