[CP2K-user] MO energy calculation via OT method

[Matt W]

The MO keyword isn't really compatible with OT. You can use the MO_CUBES 
section and set it to not write out cube files to get similar info when 
using OT.

Matt

On Saturday, May 2, 2020 at 12:11:25 PM UTC+1, Feng Xu wrote:
>
> Dear experts,
>    When I calculate the MO energy of a slab model via OT method, the 
> results are always 0 as below
>  
>
> ----------------------------------------------------------------------------------
> MO EIGENVALUES AND MO OCCUPATION NUMBERS
>
> # MO index          MO eigenvalue [a.u.]            MO occupation
>          1                      0.000000                 2.000000
>          2                      0.000000                 2.000000
>          3                      0.000000                 2.000000
>          4                      0.000000                 2.000000
>          5                      0.000000                 2.000000
>          6                      0.000000                 2.000000
>          7                      0.000000                 2.000000
>          8                      0.000000                 2.000000
> # Sum                                                   16.000000
>
> -----------------------------------------------------------------------------------
>
> It looks strange. How to solve this issue? Thank you!
>
> Best Regards!
> Feng Xu
>
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