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

[hut... at chem.uzh.ch]

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: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Yanbing Zhou" 
Sent by: cp... at googlegroups.com
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]