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@@ -44,7 +44,7 @@ Rationale
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|**Parameter**|**Reason**|
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| ---- | ---- |
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| ADDGRID | ADDGRID must be set to False. MP uses ADDGRID = False, as the VASP manual states “please do not use this tag [ADDGRID] as default in all your calculations!”. ADDGRID can affect the outputted forces, hence all calculations are thus required to have ADDGRID = False for compatibility. |
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| ADDGRID | ADDGRID must be set to False. MP uses ADDGRID = False, as the VASP manual states "please do not use this tag [ADDGRID] as default in all your calculations!". ADDGRID can affect the outputted forces, hence all calculations are thus required to have ADDGRID = False for compatibility. |
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| AEXX / AMGGAX / AMGGAC / AGGAX / ALDAC / ALDAX | These parameters should be the VASP defaults unless otherwise specified in a given MP input set, as changing them is effectively a change to the level of theory. |
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| ALGO / IALGO | ALGO must be one of: "Normal", "Conjugate", "All", "Fast", "Exact". (This corresponds to an IALGO of 38, 58, 58, 68, 90, respectively). |
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| DEPER / EBREAK / WEIMIN | DEPER, EBREAK, and WEIMIN should not be changed according to the VASP wiki, hence MP requires them to remain as their default values. |
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| LHYPERFINE | LHYPERFINE must be set to False (the VASP default). |
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| LKPROJ | LKPROJ must be set to False (the VASP default). |
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| LKPOINTS_OPT | LKPOINTS_OPT must be set to False. |
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| LMAXPAW | LMAXPAW must remain unspecified, as the VASP wiki states that “Energies should be evaluated with the default setting for LMAXPAW”. |
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| LMAXMIX | LMAXMIX must be set to 6. This is based on tests from Aaron Kaplan (@esoteric-ephemera) — see the “bench_vasp_pars.docx” document in https://github.com/materialsproject/pymatgen/issues/3322.|
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| LMAXPAW | LMAXPAW must remain unspecified, as the VASP wiki states that "Energies should be evaluated with the default setting for LMAXPAW". |
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| LMAXMIX | LMAXMIX must be set to 6. This is based on tests from Aaron Kaplan (@esoteric-ephemera) — see the "bench_vasp_pars.docx" document in https://github.com/materialsproject/pymatgen/issues/3322.|
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| LMAXTAU | LMAXTAU must be set to 6 (the VASP default when using LASPH = True). |
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| LMP2LT / LSMP2LT | Both must be set to False (VASP defaults) |
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| LNONCOLLINEAR / LSORBIT | Both must be set to False (VASP defaults) |
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| LOCPROJ | LOCPROJ must be set to None (the VASP default). |
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| LOPTICS | LOPTICS must be set to False (the VASP default), unless explicitly specified by the relevant MP input set. |
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| LORBIT | LORBIT must **<u>*not*</u>** be None if the user also sets ISPIN=2, otherwise all values of LORBIT are acceptable. This is due to magnetization values not being output when ISPIN=2 and LORBIT = None are set together. |
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| LREAL | If the LREAL in the relevant MP input set is “Auto”, then the user must be one of: "Auto", False. Otherwise, if the LREAL in the relevant MP input set is False, then the user must use False. |
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| LREAL | If the LREAL in the relevant MP input set is "Auto", then the user must be one of: "Auto", False. Otherwise, if the LREAL in the relevant MP input set is False, then the user must use False. |
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| LRPA | LRPA must be set to False (the VASP default). MP does not currently support random phase approximation (RPA) calculations. |
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| LSPECTRAL | LSPECTRAL must be set to False (the VASP default for most calculations). |
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| LSUBROT | LSUBROT must be set to False (the VASP default). |
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