Slight adjustment in ultimate metagga_type selection

MichaelWolloch · MichaelWolloch · commit 14038ecab478 · 2022-12-21T14:43:30.000+01:00
diff --git a/atomate/vasp/fireworks/core.py b/atomate/vasp/fireworks/core.py
@@ -259,7 +259,7 @@ def __init__(
             )
             # Update the INCAR for the PBESol GGA preconditioning step
             metagga_type = vasp_input_set.incar.get("METAGGA",
-                       vasp_input_set_params.get("METAGGA", "R2SCAN"))
+                       vasp_input_set_params.get("METAGGA", "R2scan"))
             pre_opt_settings = {"_set": {"GGA": "Ps", "EDIFFG": -0.05},
                                 "_unset": {"METAGGA": metagga_type}}
 

Original file line number	Diff line number	Diff line change
`@@ -259,7 +259,7 @@ def __init__(`
`259`	`259`	`)`
`260`	`260`	`# Update the INCAR for the PBESol GGA preconditioning step`
`261`	`261`	`metagga_type = vasp_input_set.incar.get("METAGGA",`
`262`		`- vasp_input_set_params.get("METAGGA", "R2SCAN"))`
	`262`	`+ vasp_input_set_params.get("METAGGA", "R2scan"))`
`263`	`263`	`pre_opt_settings = {"_set": {"GGA": "Ps", "EDIFFG": -0.05},`
`264`	`264`	`"_unset": {"METAGGA": metagga_type}}`
`265`	`265`