From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 13 Jul 2010 20:26:16 +0000 (+0200)
Subject: tool to build crude interface for vasp
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=7ffcb7c7b0cddea0a0a9cce32cf91cfb544368e7;p=physik%2Fposic.git

tool to build crude interface for vasp
---

diff --git a/vasp_tools/create_intf_crude b/vasp_tools/create_intf_crude
new file mode 100755
index 0000000..f5e0c3d
--- /dev/null
+++ b/vasp_tools/create_intf_crude
@@ -0,0 +1,69 @@
+#!/bin/bash
+
+si_file=$1
+sic_file=$2
+
+cnt_si_si=`sed -n 6p $si_file`
+cnt_si_sic=`sed -n 6p $sic_file | awk '{ print $1 }'`
+cnt_c_sic=`sed -n 6p $sic_file | awk '{ print $2 }'`
+
+lc_si=`sed -n 2p $si_file`
+
+x_si=`sed -n 3p $si_file | awk '{ print $1 }'`
+x_sic=`sed -n 3p $sic_file | awk '{ print $1 }'`
+
+h_si=`sed -n 5p $si_file | awk '{ print $3 }'`
+h_sic=`sed -n 5p $sic_file | awk '{ print $3 }'`
+h_sic=`echo $h_sic $x_si $x_sic | awk '{ print $1*$2/$3 }'`
+
+((tot_si=cnt_si_si+cnt_si_sic))
+
+h_tot=`echo $h_si + $h_sic | bc`
+
+((offset=8))
+
+# header:
+sed -n 1,4p $si_file
+echo " 0.00000 0.00000 $h_tot"
+echo " $tot_si $cnt_c_sic"
+sed -n 7,8p $si_file
+
+# silicon atoms of si lattice (bottom)
+((cnt=1))
+while [ $cnt -le $cnt_si_si ]; do
+	((gl=cnt+offset))
+	line=`sed -n ${gl}p $si_file`
+	x=`echo $line | awk '{ print $1 }'`
+	y=`echo $line | awk '{ print $2 }'`
+	z=`echo $line | awk '{ print $3 }'`
+	nz=`echo $z $h_tot $h_si | awk '{ print $1*$3/$2 }'`
+	echo " $x $y $nz T T T"
+	((cnt+=1))
+done
+
+# silicon atoms of sic lattice (top / 2nd fcc)
+((cnt=1))
+while [ $cnt -le $cnt_si_sic ]; do
+	((gl=cnt+offset+cnt_c_sic))
+	line=`sed -n ${gl}p $sic_file`
+	x=`echo $line | awk '{ print $1 }'`
+	y=`echo $line | awk '{ print $2 }'`
+	z=`echo $line | awk '{ print $3 }'`
+	nz=`echo $z $h_tot $h_si $h_sic | awk '{ print $1*$4/$2 + $3/$2 }'`
+	echo " $x $y $nz T T T"
+	((cnt+=1))
+done
+
+# carbon atoms of sic lattice (top / 1st fcc <- odd counts)
+((cnt=1))
+while [ $cnt -le $cnt_c_sic ]; do
+	((gl=cnt+offset))
+	line=`sed -n ${gl}p $sic_file`
+	x=`echo $line | awk '{ print $1 }'`
+	y=`echo $line | awk '{ print $2 }'`
+	z=`echo $line | awk '{ print $3 }'`
+	nz=`echo $z $h_tot $h_si $h_sic | awk '{ print $1*$4/$2 + $3/$2 }'`
+	echo " $x $y $nz T T T"
+	((cnt+=1))
+done
+