Changing Default VASP Settings in Adsorption Workflows

[ben....@gatech.edu]

I've been learning to use atomate and I don't see a way to pass in different VASP settings (eg. ENCUT) into the adsorption workflows (get_slab_fw,get_wf_surface_all_slabs). I also didn't see it in the documentation. I know I could make my own workflow to do this, but I was wondering if there's something I'm missing.

Thanks,

[Anubhav Jain]

Hi Ben,

Most vasp settings like ENCUT are set by the VaspInputSet object which is an input to get_slab_fw. This is an object in pymatgen that encodes INCAR settings, POTCAR settings, etc. Unfortunately explaining these objects is beyond the scope of this help list, and it is admittedly a little complicated, but you want to look in pymatgen.io.vasp.inputs.py. If you have trouble you can try contacting pymatgen support.

Another thing you can do as a "hack" is simply to use the powerup:

atomate.vasp.powerups.add_modify_incar

after creating your workflow. Feed in your original workflow to that function, with modify_incar_params set to something like {"incar_update": {"ENCUT": 800}}. It should add a new FireTask into your workflow that will modify the INCAR after writing out with the default parameters but before actually running VASP

On Fri, Nov 16, 2018 at 11:56 AM <ben....@gatech.edu> wrote:

I've been learning to use atomate and I don't see a way to pass in different VASP settings (eg. ENCUT) into the adsorption workflows (get_slab_fw,get_wf_surface_all_slabs). I also didn't see it in the documentation. I know I could make my own workflow to do this, but I was wondering if there's something I'm missing.

Thanks,

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Best,
Anubhav

[ben....@gatech.edu]

Thanks for the info, this was really helpful.