From 9a564c14ba4f34b24c592ad028670de7db817a72 Mon Sep 17 00:00:00 2001 From: unknown Date: Thu, 22 Aug 2024 09:18:23 +0800 Subject: [PATCH] Change keywords for NELM check --- tools/vasp2xyz/outcar2xyz/multipleFrames-outcars2nep-exyz.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/vasp2xyz/outcar2xyz/multipleFrames-outcars2nep-exyz.sh b/tools/vasp2xyz/outcar2xyz/multipleFrames-outcars2nep-exyz.sh index 1f1c6fca6..1eb8a938a 100755 --- a/tools/vasp2xyz/outcar2xyz/multipleFrames-outcars2nep-exyz.sh +++ b/tools/vasp2xyz/outcar2xyz/multipleFrames-outcars2nep-exyz.sh @@ -41,7 +41,7 @@ for file in $(find "$read_dire" -name "OUTCAR"); do continue fi - NELM=$(grep "NELM" "$file" | awk '{print $3}' | tr -d ';') + NELM=$(grep "of ELM steps" "$file" | awk '{print $3}' | tr -d ';') actual_steps=$(grep -c "Iteration" "$file") if grep -q "aborting loop because EDIFF is reached" "$file"; then