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[physik/posic.git]
/
vasp_tools
/
disp_calc
diff --git
a/vasp_tools/disp_calc
b/vasp_tools/disp_calc
index
253226f
..
00ef43e
100755
(executable)
--- a/
vasp_tools/disp_calc
+++ b/
vasp_tools/disp_calc
@@
-126,10
+126,26
@@
results=`echo "$xa $ya $za $scale" | \
Z1=ENVIRON["Z1"]; Z2=ENVIRON["Z2"]; Z3=ENVIRON["Z3"]
}
{
Z1=ENVIRON["Z1"]; Z2=ENVIRON["Z2"]; Z3=ENVIRON["Z3"]
}
{
- X=sqrt(X1^2+X2^2+X3^2)*$4
- Y=sqrt(Y1^2+Y2^2+Y3^2)*$4
- Z=sqrt(Z1^2+Z2^2+Z3^2)*$4
- print $1*X " " $2*Y " " $3*Z
+ X=sqrt(X1^2+X2^2+X3^2)
+ Y=sqrt(Y1^2+Y2^2+Y3^2)
+ Z=sqrt(Z1^2+Z2^2+Z3^2)
+ x=$1*X
+ if(x>1.0)
+ x-=1.0;
+ if(x<-1.0)
+ x+=1.0;
+ y=$2*Y
+ if(y>1.0)
+ y-=1.0;
+ if(y<-1.0)
+ y+=1.0;
+ z=$3*Z
+ if(z>1.0)
+ z-=1.0;
+ if(z<-1.0)
+ z+=1.0;
+
+ print x*$4 " " y*$4 " " z*$4
}'`
xi=`echo $results | awk '{ print $1 }'`
}'`
xi=`echo $results | awk '{ print $1 }'`