From 94414e463981cd4f60e4c83a413b703ec5a5f665 Mon Sep 17 00:00:00 2001 From: lllangWV Date: Sun, 25 Aug 2024 12:46:15 -0400 Subject: [PATCH] Bug fix in parsing of high symmtery points grid value. --- pyprocar/io/qe.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/pyprocar/io/qe.py b/pyprocar/io/qe.py index 005f441a..6c04883d 100644 --- 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