added some helper tools for vasp usage

[physik/posic.git] / vasp_tools / e_form

diff --git a/vasp_tools/e_form b/vasp_tools/e_form
new file mode 100755 (executable)
index 0000000..5786621
--- /dev/null
+++ b/vasp_tools/e_form
@@ -0,0 +1,13 @@
+#!/bin/bash
+
+echo "## `basename $2` - `basename $1` ##"
+
+e1=`./e_coh $1 | grep cohesive | awk '{ print $5 }'`
+e2=`./e_coh $2 | grep cohesive | awk '{ print $5 }'`
+count=`./e_coh $2 | grep total\: | awk '{ print $6 }'`
+
+echo "$e1 $e2 $count" | \
+       awk '{ print "formation energy: "($2-$1)*$3 " eV" }'
+
+echo
+