[CP2K-user] Help with printing MO eigenvalues

Yanbing Zhou yan... at umich.edu
Tue May 19 19:20:18 UTC 2020


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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200519/17ea6074/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: c_pbc.inp
Type: chemical/x-gamess-input
Size: 2063 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200519/17ea6074/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Screen Shot 2020-05-19 at 3.13.04 PM.png
Type: image/png
Size: 103168 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200519/17ea6074/attachment.png>


More information about the CP2K-user mailing list