Running CDFT Tutorial Calculation on Cluster

Brian Day 22b... at
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 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list