X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=vasp_tools%2Fe_fc;fp=vasp_tools%2Fe_fc;h=af24d00f956783cc228e257fa7d9efaf505d76dc;hp=0000000000000000000000000000000000000000;hb=6e6d7126ea9a845f11637d8e1b8eb2b570ac4dc9;hpb=97dc63eb6a519b8e1f4fbfaa9760dd94539436b0

diff --git a/vasp_tools/e_fc b/vasp_tools/e_fc
new file mode 100755
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
+