[Pw_forum] optimization of any structure

[sathya subramanyan]

  Dear All,
           I know this is a very basic question but I would like to know which example; Example03 or VCSexample should be used to optimize any structure. Example03 gives the optimized positions but not the cell dimensions while VCSexample(runs for more than a day) gives both the optimized cell dimensions and cell positions (but not close to the experimental ). Please do help. Thank you in advance. 


SATHYA SHEELA.S
Grad. Student
Department of Physics 
National Institute of Technology
Tiruchirapalli - 620015 
India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20080728/ae121331/attachment.html>