X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=vasp_tools%2Fe_fc_tersoff;fp=vasp_tools%2Fe_fc_tersoff;h=4e8b74c33fd14ffb7ec5d6e3c9659383aae0d5a2;hp=0000000000000000000000000000000000000000;hb=98df942a2412e6ace72ae221f2e967f24bba7108;hpb=a29f0d8f1217a53ac4e1b90e65d24394f7c8967f

diff --git a/vasp_tools/e_fc_tersoff b/vasp_tools/e_fc_tersoff
new file mode 100755
index 0000000..4e8b74c
--- /dev/null
+++ b/vasp_tools/e_fc_tersoff
@@ -0,0 +1,53 @@
+#!/bin/bash
+
+ready=`grep General\ timing $1/OUTCAR | awk '{ print $1 }'`
+
+if [ "$ready" = "General" ]; then
+	echo "$i seems to be finisched ..."
+
+e=`./e_form_tersoff plain_si_2333_nosym_sp plain_sic_2333_nosym_sp $1 | grep M2 | \
+	awk '{ print $4 }'`
+echo "E_f = $e"
+
+ec100=3.72027
+r=`echo $e $ec100 $ec100 | awk '{ print $1-$2-$3 }'`
+echo "C 100: $r"
+
+ec110=4.16327
+r=`echo $e $ec100 $ec110 | awk '{ print $1-$2-$3 }'`
+echo "C 110: $r"
+
+ecsub=1.9548
+r=`echo $e $ec100 $ecsub | awk '{ print $1-$2-$3 }'`
+echo "C sub: $r"
+
+ecbc=4.66227
+r=`echo $e $ec100 $ecbc | awk '{ print $1-$2-$3 }'`
+echo "C bc: $r"
+
+esvac=3.62905
+r=`echo $e $ec100 $esvac | awk '{ print $1-$2-$3 }'`
+echo "Si vac: $r"
+
+es110=3.38999
+r=`echo $e $ec100 $es110 | awk '{ print $1-$2-$3 }'`
+echo "Si 110: $r"
+
+estet=3.76899
+r=`echo $e $ec100 $estet | awk '{ print $1-$2-$3 }'`
+echo "Si tet: $r"
+
+eshex=3.41999
+r=`echo $e $ec100 $eshex | awk '{ print $1-$2-$3 }'`
+echo "Si hex: $r"
+
+r=`echo $e $es110 $ecsub | awk '{ print $1-$2-$3 }'`
+echo "Si 110 and C sub: $r"
+
+r=`echo $e $estet $ecsub | awk '{ print $1-$2-$3 }'`
+echo "Si tet and C sub: $r"
+
+else
+	echo "$i not yet finished ..."
+fi
+