Bug fix in parsing of high symmtery points grid value.

romerogroup · Aug 25, 2024 · 94414e4 · 94414e4
1 parent b34f6a6
commit 94414e4
Showing 1 changed file with 6 additions and 2 deletions.
diff --git a/pyprocar/io/qe.py b/pyprocar/io/qe.py
@@ -449,9 +449,13 @@ def _get_kpoint_labels(self):
                 grid_current = int(raw_khigh_sym[ihs].split()[3])
                 if ihs < self.nhigh_sym - 2:
                     self.ngrids.append(grid_current)
-                elif ihs == self.nhigh_sym - 1:
+
+                # Incrementing grid by 1 for seocnd to last high symmetry point
+                elif ihs == self.nhigh_sym - 2:
                     self.ngrids.append(grid_current+1)
-                elif ihs == self.nhigh_sym:
+
+                # Skipping the last high symmetry point
+                elif ihs == self.nhigh_sym - 1:
                     continue
                 self.kticks.append(tick_Count - 1)
                 tick_Count += grid_current