Merge pull request #164 from MichaelWolloch/Fix_IncorrectSmearingHandler

Updated the check method in the IncorrectSmearingHandler class

custodian/vasp/handlers.py

@@ -906,10 +906,10 @@ def correct(self):
 
 class IncorrectSmearingHandler(ErrorHandler):
     """
-    Check if a calculation is a metal (zero bandgap) but has been run with
-    ISMEAR=-5, which is only appropriate for semiconductors. If this occurs,
-    this handler will rerun the calculation using the smearing settings appropriate
-    for metals (ISMEAR=-2, SIGMA=0.2).
+    Check if a calculation is a metal (zero bandgap), has been run with
+    ISMEAR=-5, and is not a static calculation, which is only appropriate for
+    semiconductors. If this occurs, this handler will rerun the calculation
+    using the smearing settings appropriate for metals (ISMEAR=-2, SIGMA=0.2).
     """
 
     is_monitor = False
@@ -930,8 +930,11 @@ def check(self):
         """
         try:
             v = Vasprun(self.output_filename)
-            # check whether bandgap is zero and tetrahedron smearing was used
-            if v.eigenvalue_band_properties[0] == 0 and v.incar.get("ISMEAR", 1) < 0:
+            # check whether bandgap is zero, tetrahedron smearing was used
+            # and relaxation is performed.
+            if (v.eigenvalue_band_properties[0] == 0 and
+                    v.incar.get("ISMEAR", 1) < -3 and
+                    v.incar.get("NSW", 0) > 1):
                 return True
         except Exception:
             pass

custodian/vasp/tests/test_handlers.py

@@ -518,6 +518,50 @@ def tearDown(cls):
         clean_dir()
         os.chdir(cwd)
 
+class IncorrectSmearingHandlerStaticTest(unittest.TestCase):
+    def setUp(cls):
+        if "PMG_VASP_PSP_DIR" not in os.environ:
+            os.environ["PMG_VASP_PSP_DIR"] = test_dir
+        os.chdir(test_dir)
+        subdir = os.path.join(test_dir, "static_smearing")
+        os.chdir(subdir)
+
+        shutil.copy("INCAR", "INCAR.orig")
+        shutil.copy("vasprun.xml", "vasprun.xml.orig")
+
+    def test_check_correct_scan_metal(self):
+        h = IncorrectSmearingHandler()
+        self.assertFalse(h.check())
+
+    @classmethod
+    def tearDown(cls):
+        shutil.move("INCAR.orig", "INCAR")
+        shutil.move("vasprun.xml.orig", "vasprun.xml")
+        clean_dir()
+        os.chdir(cwd)
+
+class IncorrectSmearingHandlerFermiTest(unittest.TestCase):
+    def setUp(cls):
+        if "PMG_VASP_PSP_DIR" not in os.environ:
+            os.environ["PMG_VASP_PSP_DIR"] = test_dir
+        os.chdir(test_dir)
+        subdir = os.path.join(test_dir, "fermi_smearing")
+        os.chdir(subdir)
+
+        shutil.copy("INCAR", "INCAR.orig")
+        shutil.copy("vasprun.xml", "vasprun.xml.orig")
+
+    def test_check_correct_scan_metal(self):
+        h = IncorrectSmearingHandler()
+        self.assertFalse(h.check())
+
+    @classmethod
+    def tearDown(cls):
+        shutil.move("INCAR.orig", "INCAR")
+        shutil.move("vasprun.xml.orig", "vasprun.xml")
+        clean_dir()
+        os.chdir(cwd)
+
 
 class ScanMetalHandlerTest(unittest.TestCase):
     def setUp(cls):

test_files/fermi_smearing/INCAR

@@ -0,0 +1,26 @@
+ALGO = All
+EDIFF = 1e-05
+EDIFFG = -0.02
+ENAUG = 1360
+ENCUT = 680
+IBRION = 2
+ICHARG = 1
+ISIF = 3
+ISMEAR = -1
+ISPIN = 2
+KSPACING = 0.25
+LAECHG = True
+LASPH = True
+LCHARG = True
+LELF = True
+LMIXTAU = True
+LORBIT = 11
+LREAL = Auto
+LVTOT = True
+LWAVE = False
+MAGMOM = 1*0.6
+METAGGA = R2scan
+NELM = 200
+NSW = 99
+PREC = Accurate
+SIGMA = 0.05

test_files/fermi_smearing/POSCAR

@@ -0,0 +1,9 @@
+Al1
+1.0
+-0.000000 2.002523 2.002523
+2.002523 -0.000000 2.002523
+2.002523 2.002523 0.000000
+Al
+1
+direct
+-0.000000 0.000000 0.000000 Al