[CP2K-user] [CP2K:17195] Hi there

[Anna Hehn]

Dear Lei Chen,

according to the quit statement the problem is that you are writing
mo-dependent results in combination with k-points and an open-shell
configuration.
If you do not need the printout of the spin contamination estimate, you can
maybe just comment out the section in the routine
"write_mo_dependent_results" (lines 1825 - 1856) in qs_scf_post_qpw.F. Is
this an option for you?

Best regards,

Anna

Am Di., 21. Juni 2022 um 10:30 Uhr schrieb LEI CHEN <bty038 at gmail.com>:

> I'm using the CG maximiser to optimise the cell parameter as well as the
> structure to do the test. however, I found that the cp2k program is stuck
> in a specific area and doesn't end the job or output any information
> further. The input and output files are attached. Thanks a lot for your
> help.
>
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