improve den-/tet error handling in case of not using kspacing

materialsproject · Aug 10, 2023 · 283fe9d · 283fe9d
1 parent c11ab49
commit 283fe9d
Showing 1 changed file with 25 additions and 18 deletions.
diff --git a/custodian/vasp/handlers.py b/custodian/vasp/handlers.py
@@ -7,14 +7,13 @@
 import datetime
 import logging
 import multiprocessing
-import operator
 import os
 import re
 import shutil
 import time
 import warnings
 from collections import Counter
-from functools import reduce
+from math import prod
 
 import numpy as np
 from monty.os.path import zpath
@@ -178,16 +177,27 @@ def correct(self):
         vi = VaspInput.from_directory(".")
 
         if self.errors.intersection(["tet", "dentet"]):
-            if vi["INCAR"].get("KSPACING"):
-                # decrease KSPACING by 20% in each direction (approximately double no. of kpoints)
-                actions.append(
-                    {
-                        "dict": "INCAR",
-                        "action": {"_set": {"KSPACING": vi["INCAR"].get("KSPACING") * 0.8}},
-                    }
-                )
+            # follow advice in this thread
+            # https://vasp.at/forum/viewtopic.php?f=3&t=416&p=4047&hilit=dentet#p4047
+            err_type = "tet" if "tet" in self.errors else "dentet"
+            if self.error_count[err_type] == 0:
+                if vi["INCAR"].get("KSPACING"):
+                    # decrease KSPACING by 20% in each direction (approximately double no. of kpoints)
+                    action = {"_set": {"KSPACING": vi["INCAR"].get("KSPACING") * 0.8}}
+                    actions.append({"dict": "INCAR", "action": action})
+                elif vi["KPOINTS"] and vi["KPOINTS"].num_kpts < 1:
+                    # increase KPOINTS by 20% in each direction (approximately double no. of kpoints)
+                    new_kpts = tuple(int(round(num * 1.2, 0)) for num in vi["KPOINTS"].kpts)
+                    actions.append({"dict": "KPOINTS", "action": {"_set": {"kpoints": (new_kpts,)}}})
+                elif vi["KPOINTS"] and vi["KPOINTS"].num_kpts >= 1:
+                    n_kpts = vi["KPOINTS"].num_kpts * 1.2
+                    new_kpts = tuple([int(round(n_kpts**1 / 3, 0))] * 3)
+                    actions.append(
+                        {"dict": "KPOINTS", "action": {"_set": {"generation_style": "Gamma", "kpoints": (new_kpts,)}}}
+                    )
             else:
                 actions.append({"dict": "INCAR", "action": {"_set": {"ISMEAR": 0, "SIGMA": 0.05}}})
+            self.error_count[err_type] += 1
 
         if "inv_rot_mat" in self.errors and vi["INCAR"].get("SYMPREC", 1e-5) > 1e-8:
             actions.append({"dict": "INCAR", "action": {"_set": {"SYMPREC": 1e-8}}})
@@ -342,12 +352,8 @@ def correct(self):
 
         if "rot_matrix" in self.errors:
             if vi["KPOINTS"] and vi["KPOINTS"].style == Kpoints.supported_modes.Monkhorst:
-                actions.append(
-                    {
-                        "dict": "KPOINTS",
-                        "action": {"_set": {"generation_style": "Gamma"}},
-                    }
-                )
+                action = {"_set": {"generation_style": "Gamma"}}
+                actions.append({"dict": "KPOINTS", "action": action})
             elif vi["INCAR"].get("ISYM", 2) > 0:
                 actions.append({"dict": "INCAR", "action": {"_set": {"ISYM": 0}}})
 
@@ -478,6 +484,7 @@ def correct(self):
             if vi["INCAR"].get("ICHARG", 0) < 10:
                 actions.append({"file": "CHGCAR", "action": {"_file_delete": {"mode": "actual"}}})
                 actions.append({"file": "WAVECAR", "action": {"_file_delete": {"mode": "actual"}}})
+            self.error_count["eddrmm"] += 1
 
         if "edddav" in self.errors:
             # Copy CONTCAR to POSCAR if CONTCAR has already been populated.
@@ -754,7 +761,7 @@ def correct(self):
         vi = VaspInput.from_directory(".")
 
         if "kpoints_trans" in self.errors and self.error_count["kpoints_trans"] == 0:
-            m = reduce(operator.mul, vi["KPOINTS"].kpts[0])
+            m = prod(vi["KPOINTS"].kpts[0])
             m = max(int(round(m ** (1 / 3))), 1)
             if vi["KPOINTS"] and vi["KPOINTS"].style.name.lower().startswith("m"):
                 m += m % 2
@@ -1008,7 +1015,7 @@ def correct(self):
         """Perform corrections."""
         backup(VASP_BACKUP_FILES | {self.output_filename})
         vi = VaspInput.from_directory(".")
-        m = reduce(operator.mul, vi["KPOINTS"].kpts[0])
+        m = prod(vi["KPOINTS"].kpts[0])
         m = max(int(round(m ** (1 / 3))), 1)
         if vi["KPOINTS"] and vi["KPOINTS"].style.name.lower().startswith("m"):
             m += m % 2