Powder averaging REDOR

[Chitrak]

Hi,

I am having a strange problem. I am trying to simulate REDOR with REPULSION and ZCW powder averaging, and my results look significantly different simply by changing the powder averaging method. Am I doing something wrong?

Also, I am not sure how the "asgind" powder averaging works. Could you help me on this?


Thanks,
Chitrak.

[Mikhail Veshtort]

Hi Chitrak,

If you do everything correctly, then the results of the simulation should not depend on the type of the powder averaging set you use if these sets are sufficiently fine. If the sets are not sufficiently fine, that is if you have not achieved convergence in powder averaging, then the results will differ.

If you need to average over all three Euler angles in your problem, make sure that you achieved convergence in both alpha/beta and gamma averaging. And then you can compare.

Best regards,
Mikhail

> --
>
>