cannot have the option to set PBE in MD flow

[Asif-Iqbal-Bhatti]

Hello,

I have this code. By default atomate 2 uses PBE_52 POTCARs. Is there a way to tell for MD i want to use PBE functional (user_potcar_functional="PBE"). I know you can do it MPRelaxSet
'''
relax_set = MPRelaxSet(
structure=structure,
user_incar_settings=static_incar_settings,
force_gamma=True, user_potcar_functional="PBE",
#user_potcar_functional="PBE_54",
#user_potcar_settings={"Li": "Li_GW"} # This sets Li to use Li_GW

        )

or

my_custom_set = StaticSetGenerator(
user_incar_settings={
"ALGO": "NORMAL",
"NCORE": "8",
"ENCUT": "520",
"GGA": None,
"ISMEAR": "1",
"ENAUG": None,
"LAECHG": None,
"LVTOT": "FALSE",
"PREC": "Accurate",
"ISYM": "0",
"SYMPREC": "1E-8",
},
force_gamma=True, user_potcar_functional="PBE"
)
'''

'''

------------------------- config / IO -------------------------

structure_file = "CONTCAR"
struct = Structure.from_file(structure_file)
print(f"Running MD for: {struct.composition}")

--- Build MD flow ---

md_maker = MultiMDMaker.from_parameters(
nsteps=500,
time_step=3.0,
n_runs=5,
ensemble="npt",
start_temp=800,
end_temp=300,
)
flow = md_maker.make(structure=struct)

--- Run locally ---

job_store = JobStore(MemoryStore(), additional_stores={"data": MemoryStore()})
run_locally(flow, store=job_store, create_folders=True)
'''

[JaGeo]

Hey @Asif-Iqbal-Bhatti ,

Thanks for your question.

You need to overwrite the input_set_generator in the MDMaker

atomate2/src/atomate2/vasp/jobs/md.py

Line 67 in 84b838c

input_set_generator: VaspInputGenerator = field(default_factory=MDSetGenerator)

Or use the "update_vasp_input_generators" powerup to do so

atomate2/src/atomate2/vasp/powerups.py

Line 16 in 84b838c

def update_vasp_input_generators(

I hope this helps.

[Asif-Iqbal-Bhatti]

Thankk for the information. It now works.

[JaGeo]

Great. I will close this then.