Merge branch 'leadoff'

[physik/posic.git] / vasp_tools / e_fc

diff --git a/vasp_tools/e_fc b/vasp_tools/e_fc
new file mode 100755 (executable)
index 0000000..af24d00
--- /dev/null
+++ b/vasp_tools/e_fc
@@ -0,0 +1,47 @@
+#!/bin/bash
+
+ready=`grep General\ timing $1/OUTCAR | awk '{ print $1 }'`
+
+if [ "$ready" = "General" ]; then
+       echo "$i seems to be finisched ..."
+
+e=`./e_form plain_si_2333_nosym_sp plain_c_2333_nosym_sp $1 | grep M2 | \
+       awk '{ print $4 }'`
+echo "E_f = $e"
+
+ec100=3.15438
+r=`echo $e $ec100 $ec100 | awk '{ print $1-$2-$3 }'`
+echo "C 100: $r"
+
+ec110=3.59738
+r=`echo $e $ec100 $ec110 | awk '{ print $1-$2-$3 }'`
+echo "C 110: $r"
+
+ecsub=1.38891
+r=`echo $e $ec100 $ecsub | awk '{ print $1-$2-$3 }'`
+echo "C sub: $r"
+
+ecbc=4.09638
+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: $r"
+
+else
+       echo "$i not yet finished ..."
+fi
+