Merge branch 'leadoff'

[physik/posic.git] / vasp_tools / e_f_tersoff

diff --git a/vasp_tools/e_f_tersoff b/vasp_tools/e_f_tersoff
new file mode 100755 (executable)
index 0000000..ef75640
--- /dev/null
+++ b/vasp_tools/e_f_tersoff
@@ -0,0 +1,22 @@
+#!/bin/bash
+
+ready=`grep General\ timing $1/OUTCAR | awk '{ print $1 }'`
+
+default="plain_si_2333_nosym_sp plain_sic_2333_nosym_sp"
+
+test=`echo $1 | awk -F_ '{ print $3 }'`
+
+if [ -d plain_si_${test}_nosym_sp ]; then
+       [ -d plain_sic_${test}_nosym_sp ] && \
+               default="plain_si_${test}_nosym_sp plain_sic_${test}_nosym_sp"
+fi
+
+if [ "$ready" = "General" ]; then
+       echo "$i seems to be finisched ..."
+       echo "reference: $default"
+#./e_form_tersoff plain_si_2333_nosym_sp plain_sic_2333_nosym_sp $1
+./e_form_tersoff $default $1
+else
+       echo "$i not yet finished ..."
+fi
+