fix num_formula_units

fraricci · fraricci · commit 104e0a8553bd · 2023-02-20T10:10:11.000-08:00
diff --git a/atomate/vasp/firetasks/parse_outputs.py b/atomate/vasp/firetasks/parse_outputs.py
@@ -1461,10 +1461,10 @@ def run_task(self, fw_spec):
                 d["calcs_reversed"][0]["output"]["outcar"]["total_magnetization"]
             )
             num_formula_units = sum(
-                d["calcs_reversed"][0]["composition_reduced"].values()
-            ) / sum(d["calcs_reversed"][0]["composition_unit_cell"].values())
+                d["calcs_reversed"][0]["composition_unit_cell"].values()
+            ) / sum(d["calcs_reversed"][0]["composition_reduced"].values())
             total_magnetization_per_formula_unit = (
-                total_magnetization * num_formula_units
+                total_magnetization / num_formula_units
             )
             total_magnetization_per_unit_volume = (
                 total_magnetization / final_structure.volume

Original file line number	Diff line number	Diff line change
`@@ -1461,10 +1461,10 @@ def run_task(self, fw_spec):`
`1461`	`1461`	`d["calcs_reversed"][0]["output"]["outcar"]["total_magnetization"]`
`1462`	`1462`	`)`
`1463`	`1463`	`num_formula_units = sum(`
`1464`		`- d["calcs_reversed"][0]["composition_reduced"].values()`
`1465`		`- ) / sum(d["calcs_reversed"][0]["composition_unit_cell"].values())`
	`1464`	`+ d["calcs_reversed"][0]["composition_unit_cell"].values()`
	`1465`	`+ ) / sum(d["calcs_reversed"][0]["composition_reduced"].values())`
`1466`	`1466`	`total_magnetization_per_formula_unit = (`
`1467`		`- total_magnetization * num_formula_units`
	`1467`	`+ total_magnetization / num_formula_units`
`1468`	`1468`	`)`
`1469`	`1469`	`total_magnetization_per_unit_volume = (`
`1470`	`1470`	`total_magnetization / final_structure.volume`