Which convention dose the optimized crystal structure use?

Dai Tang olivia... at gmail.com
Sat Jan 28 19:00:16 CET 2017


Dear CP2K community,

I did the cell and geometry optimisation of a crystal structure. The final 
optimised lattices parameters (a', b', c', alpha', beta', gamma') is 
different from the input parameters (a, b, c, alpha, beta, gamma). What is 
the Cartesian frame used in the output .xyz file? Is it consistent with the 
input cell parameters or the final optimised ones? 

My guess is that it is consistent with the optimised lattice parameters, 
namely, X//a', Y//(a' x b') x a' and Z//(a' x b'). I really appreciate if 
someone can confirm this. 


Thank you.

Dai
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170128/471655fc/attachment.html>


More information about the CP2K-user mailing list