[CP2K-user] Help with printing MO eigenvalues

[Fabian Ducry]

Dear Yanbing,

Before the first scf is converged the MOs are all 0. 
To fix your problem delete the line
      WAVEFUNCTIONS REAL           ! Use real/complex wavefunctions if 
possible.
then scf can converge and you get the MOs.

Best,
Fabian

On Tuesday, 19 May 2020 21:20:18 UTC+2, Yanbing Zhou wrote:
>
> Hi all,
>
> I was trying to print the MO eigenvalues from an LDA calculation of 
> diamond. 
> Here is the relevant part of the my input file (full input file could be 
> found in the attachment)
>
> &PRINT
> &MO
>      ADD_LAST SYMBOLIC
>      EIGENVALUES .TRUE.
>      OCCUPATION_NUMBERS .TRUE.
> &END MO
> &END PRINT
>
>
> A list of output files was generated corresponding to each iteration, but 
> the MO eigenvalues written in those output files are all 0, as shown below:
>
> [image: Screen Shot 2020-05-19 at 3.13.04 PM.png]
>
>
> Any idea how to fix this problem?
>
> Thank you!
>
>
>
> Best,
>
> -Yanbing
>
>
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