Changing Default VASP Settings in Adsorption Workflows

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,

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

···

Best,
Anubhav

1 Like

Thanks for the info, this was really helpful.

···

On Friday, December 7, 2018 at 12:36:02 PM UTC-5, Anubhav Jain wrote:

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 [email protected] wrote:

Thanks,

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.

You received this message because you are subscribed to the Google Groups “atomate” group.

To unsubscribe from this group and stop receiving emails from it, send an email to [email protected].

To post to this group, send email to [email protected].

For more options, visit https://groups.google.com/d/optout.


Best,
Anubhav