Which convention dose the optimized crystal structure use?

Matt W MattWa... at gmail.com
Sat Jan 28 22:20:51 CET 2017


I don't know off the top of my head, but this thread might be useful

https://groups.google.com/d/msg/cp2k/72MhYykrSrQ/H2VcBMfCmlsJ

Matt

You can output 

On Saturday, January 28, 2017 at 9:40:27 AM UTC, Dai wrote:
>
> 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
>
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