From c4601a5a30fb9db8e27dc87e21883a673407ead9 Mon Sep 17 00:00:00 2001
From: Wirawan Purwanto <wpurwant@turing.hpc.odu.edu>
Date: Fri, 30 Sep 2022 17:22:19 -0400
Subject: [PATCH] * (WIP) Minor improvement + documentation.

---
 turing/calculations/qe/qe-6.3 | 12 +++++++++++-
 1 file changed, 11 insertions(+), 1 deletion(-)

diff --git a/turing/calculations/qe/qe-6.3 b/turing/calculations/qe/qe-6.3
index 10d2b8c..0a66c74 100755
--- a/turing/calculations/qe/qe-6.3
+++ b/turing/calculations/qe/qe-6.3
@@ -1,4 +1,14 @@
 #!/bin/bash -l
+#
+# QUANTUM ESPRESSO (PWSCF) SUBMISSION SCRIPT
+#
+# Author: ODU Research Computing Services
+#
+# Usage: g09slurm INPUT_FILE.com [OUTPUT_FILE.out] [START_TIME]
+
+
+MYSELF=$0
+MYNAME=$(basename "$MYSELF")
 
 module load openmpi/3.1.4
 module load quantum-espresso/6.3
@@ -8,7 +18,7 @@ name=`basename $0`
 if [ $# -ne 3 ]; then 
         echo "Usage: $name [number of processors {1 - 256}] [inputfile] [outputfile]"
 	echo 
-	echo "Example: $name 4 data.in results.out"
+	echo "Example: $name 4 model.in results.out"
 	exit -1
 fi