[Pw_forum] a question about relaxing

[degironc]

What kind of relaxation are you performing ?
Notice that Parrinello-Rahman damped dynamics in general does not 
preserve symmetry while
Wentzovitch damped dynamics does.
  stefano


Ezad Shojaee wrote:

> hi
> i want to relax a structure like TiO2 and when i set the parameter " 
> dt " greater than about  " 1 " , i get this message :
>
> from checkallsym : error #     5
> not orthogonal operation
>
> i wander if anyone knows the exact role of the " dt " parameter & the 
> meaning of the error ?
> thanks
>
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