[Wien] Huge Forces

[stargmoon]

Dear WIEN2k users,
 
I started to optimize the internal parameters from a substituted supercell system, the output forces after the first interation is very huge, more than 1000mRy/au. It converged to 1.76mRy/a.u after the mini_lapw stoped.
 
The problem is that the force is even bigger than that of my initial structure when I use the optimized structure to do a new interation. But the output force for the last iteration for the optimized structure is okay. I am wondering are there something wrong with my calculations?
 
Look forward to your reply.
 
Stargmoon

			
---------------------------------
Do you Yahoo!?
 Check out the new Yahoo! Front Page. www.yahoo.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20041112/454ded0b/attachment.html