[CP2K-user] [CP2K:13340] Help with printing MO eigenvalues

[Yanbing Zhou]

Dear jgh,

I realized that I wasn't checking the final MOLog file 
(C_pbc-mos.bs-1_0.MOLog) but the last iteration MOLog file (ex: 
C_pbc-mos.bs-1_0_63.MOLog).
This problem is solved!
Thank you for your help!

Best,
-Yanbing


On Wednesday, May 20, 2020 at 4:32:59 PM UTC-4, jgh wrote:
>
> Hi 
>
> the intermediate printing of eigenvalues (before convergence or end of 
> job) 
> is obviously not correct for k-point calculations. 
> If I run your input with (defaults) 
>     &KPOINTS 
>       SCHEME MONKHORST-PACK 8 8 8 
>       PARALLEL_GROUP_SIZE  -1      ! Number of processors to be used for a 
> single kpoint 
>     &END KPOINTS 
> I get a full printing of kpoints and eigenvalues at the end of the job. 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: h... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "Yanbing Zhou" 
> Sent by: c... at googlegroups.com <javascript:> 
> Date: 05/19/2020 09:31PM 
> Subject: [CP2K:13340] Help with printing MO eigenvalues 
>
> 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: 
>
>
> Any idea how to fix this problem? 
> Thank you! 
>
>
>
>
> Best, 
> -Yanbing 
>
>
>   
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>   
>
> [attachment "c_pbc.inp" removed by Jürg Hutter/at/UZH] 
>
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