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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