Passing INCAR settings for elastic relaxation

Atomate Atomate2
1

Hi,
I was trying to run an example elastic constant calculation for iron with atomate2 and wanted to pass the INCAR file parameters manually. I dug through the documentation and couldn’t figure it out. So, how do I pass on the user_incar_settings for ElasticMaker?

The script is use is

from atomate2.vasp.flows.elastic import ElasticMaker
from atomate2.vasp.jobs.elastic import ElasticRelaxMaker

from jobflow_remote import submit_flow
from pymatgen.core.structure import Structure, Lattice

a_0: float = 2.85
lattice = Lattice.cubic(a_0)
fe_structure = Structure(lattice, ["Fe", "Fe"], [[0, 0, 0], [0.5, 0.5, 0.5]])

fe_structure.add_site_property("magmom", [2.5, 2.5])

flow = ElasticRelaxMaker().make(fe_structure)
2

The easiest way is through the powerups:

from atomate2.vasp.powerups import update_user_incar_settings

flow = update_user_incar_settings(flow, {"NCORE": 8, "KPAR": 2, "NSIM": 16})
3

Hi,
Thanks for the quick reply and nice module name :smiley: . For some reason it doesn’t update my incar settings. I see the NPAR and KPAR being set but the ISMEAR doesn’t get updated. The script I am using is

from atomate2.vasp.flows.elastic import ElasticMaker
from atomate2.vasp.powerups import update_user_incar_settings
from jobflow_remote import submit_flow
from pymatgen.core.structure import Structure, Lattice

a_0: float = 2.85
lattice = Lattice.cubic(a_0)
fe_structure = Structure(lattice, ["Fe", "Fe"], [[0, 0, 0], [0.5, 0.5, 0.5]])

fe_structure.add_site_property("magmom", [2.5, 2.5])




flow = ElasticMaker().make(fe_structure)

flow = update_user_incar_settings(flow, {"NCORE": 8, "KPAR": 2, "ISMEAR":1})
resources = {
             "queue":"mse-gpu",
            "select":"nodes=1:ppn=12",
            "qverbatim": "#PBS -lmem=30gb"
             }

print(submit_flow(flow,project='run_simulations',
                  exec_config='vasp_config',
                  worker="hpc_worker_atomate2", resources=resources))

Do you know what I am doing wrong?

4

never mind I did something stupid. It is solved now. Thanks! :smiley:

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