[Wien] optimization of a monoclinic structure

Tue Aug 26 10:24:32 CEST 2003

Dear WIEN2K users, I have question about optimization of an monoclinic structure, so to do that have I to optimize c/a, v, b/a, v, ...., c/a, v, b/a, v, in SCF manner until convergence of the structure or can I perform just one  c/a, b/a, v optimization ? How can I to optimize i.e. beta angel?  Any comments are welcome. 

Thank you in advance    

Arnaud 

Accédez au courrier électronique de La Poste : www.laposte.net ; 
3615 LAPOSTENET (0,34€/mn) ; tél : 08 92 68 13 50 (0,34€/mn)

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20030826/c77dd4c1/attachment.html