I am running a couple of relaxations and I am interested in the total energies. So I want to run static calculations with ISMEAR=-5 and low EDIFF afterwards. This can be easily done by chaining a
StaticFW after the parent
prev_calc_loc. However, in some cases the slabs I use are quite large and the electronic convergence is slow. For that reason I would like to start from the already converged WAVECAR and/or CHGCAR. At the moment those files are not copied.
I wanted to ask if it is welcome if I make a pull request that enables this functionality by adding an additional input parameter
Then the calls to
StaticFW can be modified to accept this list in
I think that this is a nice feature to have, and the empty list in the defaults should ensure that existing workflows are not affected by copying additional stuff. I have already implemented this in my fork, and it works fine, so a pull request would be quick.
Another option would to consider would be to use
kwargs to do this without an additional input parameter. Also open to do that if it is preferred.
All the best, Michael