Added QUIP software and fixed writing of dist_difference.dat

sample/FaVAD.py

@@ -183,7 +183,7 @@ for i in range(0,num_atom):
     dist_diff_sia.append(math.sqrt(sum(yi**2 for yi in diff_sia[i,:])))
     dist_diff_ntv.append(math.sqrt(sum(yi**2 for yi in diff_ntv[i,:])))
     dist_diff_tpa.append(math.sqrt(sum(yi**2 for yi in diff_tpa[i,:])))
-    ddiff.write("{0:<3} {1:.10f} {1:.10f} {1:.10f} {1:.10f} \n".format(i+1, dist_diff_dfa[i], dist_diff_sia[i], dist_diff_ntv[i], dist_diff_tpa[i]))
+    ddiff.write("{0:<3} {1:.10f} {2:.10f} {3:.10f} {4:.10f} \n".format(i+1, dist_diff_dfa[i], dist_diff_sia[i], dist_diff_ntv[i], dist_diff_tpa[i]))
 ddiff.close()
 print('Results are given in: '+str(param['OUTPUT_PATH'])+'dist_difference.dat')
 print()