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Possible issue passing POTCAR to child firework #661

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rwoodsrobinson opened this issue May 15, 2021 · 0 comments
Open

Possible issue passing POTCAR to child firework #661

rwoodsrobinson opened this issue May 15, 2021 · 0 comments
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@rwoodsrobinson
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When setting a custom POTCAR functional, it does not seem to pass to a child firework.

See this minimal example:

static_fw = StaticFW(struc, vasp_input_set_params={"user_potcar_functional": "PBE_54"})
nscf_fw = NonSCFFW(parents=[static_fw])

In this example, the StaticFW correctly used "PBE_54" but the NonSCFFW failed due to a positive energy and, on inspection, saw that the POTCAR was different from the StaticFW.

Am I doing anything wrong, or is this a bug? Also observed this with a HSE gap FW.

@itsduowang itsduowang added the bug label Feb 8, 2022
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