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Fixed bug in ScanOptimizeFW PBEsol step
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atomate/vasp/fireworks/core.py

Lines changed: 4 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -258,7 +258,10 @@ def __init__(
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WriteVaspFromIOSet(structure=structure, vasp_input_set=vasp_input_set)
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)
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# Update the INCAR for the PBESol GGA preconditioning step
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pre_opt_settings = {"_set": {"GGA": "Ps", "METAGGA": None, "EDIFFG": -0.05}}
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metagga_type = vasp_input_set.incar.get("METAGGA",
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vasp_input_set_params.get("METAGGA", "R2SCAN"))
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pre_opt_settings = {"_set": {"GGA": "Ps", "EDIFFG": -0.05},
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"_unset": {"METAGGA": metagga_type}}
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# Disable vdW for the precondition step
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if vasp_input_set_params.get("vdw"):

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