Running CDFT Tutorial Calculation on Cluster
Brian Day
22b... at gmail.com
Wed Jul 25 19:59:26 UTC 2018
Hi Nico,
I was able to finish the tutorial by generating those electron density cube
files in a separate step with an older version of CP2K, and then using them
to complete the tutorial. For whatever reason, v6.1 seems to have issues
with generating these cube files. If this is an error you are familiar with
and have any compiling advice I can pass on to our computing center, that
would be great, as they seem unsure of how to handle it. Regardless, Thanks
again for your help, and appreciate you updating the tutorial for the new
version.
Best,
Brian
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