[Wien] To L. Marks

[John Appleton]

Dear L. Marks,
   
  you said sometime ago in the mailing list that you do no recommend fixing 
  atoms in slab relaxtions as that may lead to other problems in a 
  quasi-newton approach. But if atoms are not fixed in the x and y directions 
  (i.e multipliers are set 1.0 for x and y in case.inM instead of 0.0)  
  isn't the surface going  to loose its symmetry i.e. reconstruct?  
  Or wien automatically preserves symmetry?
   
  Thank you
   
  J. Appleton
   
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20061030/78c41d3c/attachment.html