incosistent DFT energies
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Just Got Here
5:48:53 AM PDT - Wed, Aug 10th 2016
Quote:Sean
Aug 10th 5:25 am
Do the 2nd Co and 22nd O actually have y and z coordinates or was there a mistake in copying your input file to the post?
Hi Sean,
it is a copy-and-paste error, they have coordinates (calculation runs fine in the older HPC allocation).
Andre