Printing MO CUBE files

Gary gary... at mail.mcgill.ca
Fri Mar 23 01:12:17 UTC 2018


Hello,

I am trying to look at the molecular orbitals of a small system of 38 
atoms. I have been successful in printing out the MO_CUBES file for the 
ethene example, and I hope to do so with this system. Attached is my input 
file and output. I am running CP2K 2.5.1.

The trouble is is that I seem to have reached convergence (the expected 
electronic density is indeed -140). But the code continues to run, and the 
MO_CUBES file never printed. I have tried reducing the number of orbitals 
to just the LUMO and the HOMO. I don't know what else I can do!

Thanks for help.

Gary
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