[Wien] Volume optimization and equilibrium position of atoms in orthorhombic lattice

[Joey Davis]

Dear Andersen
 I know that it is not easy to do the volume optimization in WIEN2k,
 I want to know how to do the volume optimization of the orthorhombic lattice
 (space group Pnma) without phase transition.
 
 Thanks in advance. Best wishes
 Joey Davis
 
 
 
---------------------------------
Sponsored Link

   Degrees for working adults in as fast as 1 year. Bachelors, Masters, Associates. Top schools
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20061116/7c3b5570/attachment.html