[Wien] structure-optimization

Seyyed Amir Abbas Emami a.a.emami at birjand.ac.ir
Wed Aug 5 21:02:03 CEST 2015


​dear users
 
I am trying to optimize structural properties of an alloy which is doped. This compound has 4 free parameters ( one lattice parameter + three internal free parameter). Now how can i find best optimize state for these parameter. Is there any method to simultaneously optimized energy in terms of these free parameters. 

thank you in advance 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150805/1e6bb258/attachment.html>


More information about the Wien mailing list