Hi there

[LEI CHEN]

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. 

[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 <bty...@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. 

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/eeac9087-f44b-4515-aa60-5d690f1b4e93n%40googlegroups.com.