Thanks for the reply, zh.
I guess there is some confusion. So, I have both the co-ordinates in cartisan form (bulk-builder has option of showing the co-ordinates in both fractional as well as cartisan format). So, the cartisan-coordinates in my script file 'are matching' with those in the log-file. Since, I selected quasi-newton in the VNL, these should NOT match.
So, could you please re-iterate how do we do the geometrical-optimization using VNL. I mean, do I need to change something in the script-file also, although I have initially selected the method in VNL???
Thanks.