X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=vasp_tools%2Fdisp_calc;fp=vasp_tools%2Fdisp_calc;h=00ef43e377a36ecbf8db6bf1be1ba28244615136;hp=253226f74043ca7d09bc3ab50f46f013b0129d82;hb=8524173a28f2c22a539ef1b0910a1136d9cb254b;hpb=40f91e7d7cb98fedd86bc4e3178021f687190550

diff --git a/vasp_tools/disp_calc b/vasp_tools/disp_calc
index 253226f..00ef43e 100755
--- 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"]
 	}	
 	{
-		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 }'`