From 9b6dc6eb2a2e35c6d97f9b847fb6ab459d7d7475 Mon Sep 17 00:00:00 2001
From: unknown <yanzihan@westlake.edu.cn>
Date: Wed, 31 Jul 2024 08:07:24 +0800
Subject: [PATCH] update convergence check

---
 .../outcar2xyz/multipleFrames-outcars2nep-exyz.sh         | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/tools/vasp2xyz/outcar2xyz/multipleFrames-outcars2nep-exyz.sh b/tools/vasp2xyz/outcar2xyz/multipleFrames-outcars2nep-exyz.sh
index da598e9ab..76c2c18fb 100755
--- a/tools/vasp2xyz/outcar2xyz/multipleFrames-outcars2nep-exyz.sh
+++ b/tools/vasp2xyz/outcar2xyz/multipleFrames-outcars2nep-exyz.sh
@@ -34,8 +34,14 @@ converged_files=()
 non_converged_files=()
 
 for file in $(find "$read_dire" -name "OUTCAR"); do
+    NELM=$(grep "NELM" "$file" | awk '{print $3}' | tr -d ';')
+    actual_steps=$(grep -c "Iteration" "$file")
     if grep -q "aborting loop because EDIFF is reached" "$file"; then
-        converged_files+=("$file")
+        if [ "$actual_steps" -lt "$NELM" ]; then
+            converged_files+=("$file")
+        else
+            non_converged_files+=("$file")
+        fi
     else
         non_converged_files+=("$file")
     fi