Alloy formation script

rpadhikari · Jan 24, 2018 · 99ab65f · 99ab65f
1 parent 0068558
commit 99ab65f
Showing 1 changed file with 36 additions and 0 deletions.
diff --git a/InGaN.sh b/InGaN.sh
@@ -0,0 +1,36 @@
+#!/bin/bash
+#a1=b1=3.18, c1 = 5.166 # GaN
+#a2=b2=3.533, c2 = 5.693 # InN
+a1=3.18       # GaN
+a2=3.533      # InN
+c1=5.166    # GaN
+c2=5.693    # InN
+for x in 0.125 0.250 0.375 0.500 0.625 0.750 0.875
+  do
+    b=`echo 1.0-$x | bc -l`
+    lat=`echo $a1*$x + $a2*$b | bc -l`
+    clat=`echo $c1*$x + $c2*$b | bc -l`
+    lat2=`echo $lat*2.5 | bc -l`
+    lat3=`echo $lat*1.75 | bc -l`
+    lat4=`echo $lat*1.75 | bc -l`
+#    mkdir x$x
+    cd x$x
+    echo x = $x
+    echo a = b = $lat
+    echo c = $clat
+    echo "  "
+cat >rndstr.in<< EOF
+    $lat $lat $clat 90.0 90.0 120.0
+    1.0 0.0 0.0
+    0.0 1.0 0.0
+    0.0 0.0 1.0
+    0.000000 0.000000 0.0 In=$b, Ga=$x
+    0.666666 0.333333 0.5 N
+EOF
+#cat rndstr.in
+
+corrdump -ro -noe -nop -clus -2=$lat2 -3=$lat3 -4=$lat4 -l=rndstr.in
+
+#mcsqs -n=16
+  cd ..
+done