5 if [ ! -f POSCAR.init ]; then
6 echo "no initial configuration file, aborting ..."
10 if [ ! -f POSCAR.final ]; then
11 echo "no final configuration file, aborting ..."
25 while [ $count -le $steps ]; do
27 cnt=`printf "%02d" $count`
29 # create the POSCAR file
30 if [ $count -eq 1 ]; then
31 cp -v POSCAR.init CONTCAR
35 sed -n 1,6p $srcfile > POSCAR
36 echo "Transformed selective dynamics" >> POSCAR
37 echo "Direct" >> POSCAR
38 sicnt=`sed -n 6p $srcfile | awk '{ print $1 }'`
39 ccnt=`sed -n 6p $srcfile | awk '{ print $2 }'`
43 while [ $acnt -le $tot ]; do
45 line="`sed -n ${lcnt}p $srcfile`"
46 xo=`echo $line | awk '{ print $1 }'`
47 yo=`echo $line | awk '{ print $2 }'`
48 zo=`echo $line | awk '{ print $3 }'`
49 line="`sed -n ${lcnt}p POSCAR.final`"
50 xn=`echo $line | awk '{ print $1 }'`
51 yn=`echo $line | awk '{ print $2 }'`
52 zn=`echo $line | awk '{ print $3 }'`
54 echo "$xo $yo $zo $xn $yn $zn $count $steps" | awk '{
76 zrot=180.0*atan2(dx,dy)/3.14159265
77 xrot=-180.0*atan2(dz,sqrt(dx^2+dy^2))/3.14159265
82 print " " x " " y " " z " T F T " zrot " " xrot
90 echo "run simulation $cnt ..."
93 ../vasp.4.6-gamma-fullct/vasp
95 cp -v POSCAR POSCAR.${cnt}
96 cp -v CONTCAR CONTCAR.${cnt}
97 cp -v OUTCAR OUTCAR.${cnt}