Merge pull request brucefan1983#712 from zhyan0603/zhyan0603-GPUMD

Change keywords for NELM check

Author: brucefan1983

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