Merge branch 'leadoff'

[physik/posic.git] / vasp_tools / constraint_mig_script

diff --git a/vasp_tools/constraint_mig_script b/vasp_tools/constraint_mig_script
new file mode 100755 (executable)
index 0000000..ca74b78
--- /dev/null
+++ b/vasp_tools/constraint_mig_script
@@ -0,0 +1,74 @@
+#!/bin/bash
+
+# migration
+
+fx=0.1667178996794456
+fy=0.1667178996794456
+fz=0.0655951877086257
+
+((steps=20))
+((count=0))
+
+while [ $count -lt $steps ]; do
+
+       cnt=`printf "%02d" $count`
+
+       echo
+       echo
+       echo "run simulation $cnt ..."
+       [ $count != 0 ] &&
+               echo "  c atom at: `sed -n 226p CONTCAR`"
+       echo
+       echo
+       ../vasp.4.6-gamma-ct/vasp
+
+       cp POSCAR POSCAR.${cnt}
+       cp CONTCAR CONTCAR.${cnt}
+       cp OUTCAR OUTCAR.${cnt}
+
+       ltm="`sed -n 226p CONTCAR`"
+       val1=`echo $ltm | awk '{ print $1 }'`
+       val2=`echo $ltm | awk '{ print $2 }'`
+       val3=`echo $ltm | awk '{ print $3 }'`
+       val4=`echo $ltm | awk '{ print $4 }'`
+       val5=`echo $ltm | awk '{ print $5 }'`
+       val6=`echo $ltm | awk '{ print $6 }'`
+
+       ((rest=steps-count))
+
+       nx=`echo $val1 $fx $rest | awk '{ print $1+($2-$1)/$3 }'`
+       ny=`echo $val2 $fy $rest | awk '{ print $1+($2-$1)/$3 }'`
+       nz=`echo $val3 $fz $rest | awk '{ print $1+($2-$1)/$3 }'`
+
+       sed "s%$ltm%  $nx $ny $nz $val4 $val5 $val6%" CONTCAR > POSCAR
+
+        echo
+       echo "simulation $cnt end"
+        echo "  c atom now at: `sed -n 226p CONTCAR`"
+        echo "  dis x: `echo $val1 $fx $rest | awk '{ print ($2-$1)/$3 }'`"
+        echo "  dis y: `echo $val2 $fy $rest | awk '{ print ($2-$1)/$3 }'`"
+        echo "  dis z: `echo $val3 $fz $rest | awk '{ print ($2-$1)/$3 }'`"
+        echo
+
+       newline="`echo $val1 $fx $val2 $fy $val3 $fz | awk '\
+       BEGIN {
+               zrot=0; xrot=0; xyd=0; x=0; y=0; z=0;
+       }
+       {
+               x=$2-$1; y=$4-$3; z=$6-$5;
+               zrot=180.0*atan2(x,y)/3.14159265;
+               xyd=sqrt(x^2+y^2);
+               xrot=-180.0*atan2(z,xyd)/3.14159265;
+               print zrot " " xrot
+       }'`"
+
+       ltm="`sed -n 8p POSCAR`"
+       echo "info:"
+       echo "$ltm"
+       echo "->"
+       echo "$newline"
+       sed -i "s%$ltm%$newline%" POSCAR
+
+       ((count+=1))
+done
+