Merge pull request #766 from MichaelWolloch/bugfix_ScanOptimizeFW

Fixed bug in ScanOptimizeFW PBEsol step
hackingmaterials · May 19, 2023 · 43298db · 43298db
2 parents 842641d + 88cd45c
commit 43298db
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Showing 6 changed files with 7 additions and 14 deletions.
diff --git a/atomate/vasp/fireworks/core.py b/atomate/vasp/fireworks/core.py
@@ -258,11 +258,16 @@ def __init__(
                 WriteVaspFromIOSet(structure=structure, vasp_input_set=vasp_input_set)
             )
             # Update the INCAR for the PBESol GGA preconditioning step
-            pre_opt_settings = {"_set": {"GGA": "Ps", "METAGGA": None, "EDIFFG": -0.05}}
+            metagga_type = vasp_input_set.incar.get("METAGGA",
+                       vasp_input_set_params.get("METAGGA", "R2scan"))
+            pre_opt_settings = {"_set": {"GGA": "Ps", "EDIFFG": -0.05},
+                                "_unset": {"METAGGA": metagga_type}}
 
             # Disable vdW for the precondition step
             if vasp_input_set_params.get("vdw"):
-                pre_opt_settings.update({"_unset": {"LUSE_VDW": True, "BPARAM": 15.7}})
+                pre_opt_settings.update({"_unset": {"LUSE_VDW": True,
+                                                    "BPARAM": 15.7,
+                                                    "METAGGA": metagga_type}})
 
             t.append(ModifyIncar(incar_dictmod=pre_opt_settings))
 

diff --git a/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_Al/inputs/INCAR b/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_Al/inputs/INCAR
@@ -19,7 +19,6 @@ LREAL = Auto
 LVTOT = True
 LWAVE = False
 MAGMOM = 1*0.0
-METAGGA = None
 NELM = 200
 NSW = 99
 PREC = Accurate

diff --git a/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF/inputs/INCAR b/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF/inputs/INCAR
@@ -19,7 +19,6 @@ LREAL = Auto
 LVTOT = True
 LWAVE = False
 MAGMOM = 2*0.0
-METAGGA = None
 NELM = 200
 NSW = 99
 PREC = Accurate

diff --git a/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF_vdw/inputs/INCAR b/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF_vdw/inputs/INCAR
@@ -19,7 +19,6 @@ LREAL = Auto
 LVTOT = True
 LWAVE = False
 MAGMOM = 2*0.0
-METAGGA = None
 NELM = 200
 NSW = 99
 PREC = Accurate

diff --git a/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiH/inputs/INCAR b/atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiH/inputs/INCAR
@@ -19,7 +19,6 @@ LREAL = Auto
 LVTOT = True
 LWAVE = False
 MAGMOM = 2*-0.0
-METAGGA = None
 NELM = 200
 NSW = 99
 PREC = Accurate

diff --git a/atomate/vasp/workflows/tests/test_vasp_workflows.py b/atomate/vasp/workflows/tests/test_vasp_workflows.py
@@ -587,8 +587,6 @@ def test_SCAN_no_bandgap(self):
                 self.assertEqual(incar[p], 0.22)
             elif p == "ICHARG" or p == "ISTART":
                 self.assertEqual(incar[p], 1)
-            elif p == "METAGGA":
-                self.assertEqual(incar[p], "None")
             elif p == "GGA":
                 self.assertEqual(incar[p], "Ps")
             elif p == "EDIFFG":
@@ -644,8 +642,6 @@ def test_SCAN_small_bandgap(self):
                 self.assertEqual(incar[p], 0.22)
             elif p == "ICHARG" or p == "ISTART":
                 self.assertEqual(incar[p], 1)
-            elif p == "METAGGA":
-                self.assertEqual(incar[p], "None")
             elif p == "GGA":
                 self.assertEqual(incar[p], "Ps")
             elif p == "EDIFFG":
@@ -703,8 +699,6 @@ def test_SCAN_large_bandgap(self):
                 self.assertEqual(incar[p], 0.22)
             elif p == "ICHARG" or p == "ISTART":
                 self.assertEqual(incar[p], 1)
-            elif p == "METAGGA":
-                self.assertEqual(incar[p], "None")
             elif p == "GGA":
                 self.assertEqual(incar[p], "Ps")
             elif p == "EDIFFG":
@@ -780,8 +774,6 @@ def test_SCAN_with_vdw(self):
                 self.assertEqual(incar[p], 0.22)
             elif p == "ICHARG":
                 self.assertEqual(incar[p], 1)
-            elif p == "METAGGA":
-                self.assertEqual(incar[p], "None")
             elif p == "GGA":
                 self.assertEqual(incar[p], "Ps")
             elif p == "EDIFFG":