<div dir="ltr">Dear jgh,<div><br></div><div>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).</div><div>This problem is solved!</div><div>Thank you for your help!</div><div><br></div><div>Best,</div><div>-Yanbing</div><div><br><br>On Wednesday, May 20, 2020 at 4:32:59 PM UTC-4, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>the intermediate printing of eigenvalues (before convergence or end of job) 
<br>is obviously not correct for k-point calculations.
<br>If I run your input with (defaults)
<br>    &KPOINTS
<br>      SCHEME MONKHORST-PACK 8 8 8
<br>      PARALLEL_GROUP_SIZE  -1      ! Number of processors to be used for a single kpoint
<br>    &END KPOINTS
<br>I get a full printing of kpoints and eigenvalues at the end of the job.
<br>
<br>regards
<br>
<br>Juerg Hutter
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<br>From: "Yanbing Zhou" 
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<br>Date: 05/19/2020 09:31PM
<br>Subject: [CP2K:13340] Help with printing MO eigenvalues
<br>
<br>Hi all,
<br>
<br>I was trying to print the MO eigenvalues from an LDA calculation of diamond. 
<br>Here is the relevant part of the my input file (full input file could be found in the attachment)
<br>&PRINT
<br>&MO
<br>     ADD_LAST SYMBOLIC
<br>     EIGENVALUES .TRUE.
<br>     OCCUPATION_NUMBERS .TRUE.
<br>&END MO
<br>&END PRINT
<br>
<br>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:
<br>
<br>
<br>Any idea how to fix this problem?
<br>Thank you!
<br>
<br>
<br>
<br>
<br>Best,
<br>-Yanbing
<br>
<br>
<br>  
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<br> 
<br>
<br>[attachment "c_pbc.inp" removed by Jürg Hutter/at/UZH]
<br></blockquote></div></div>