CP2K and Basis sets
DBU... at gmail.com
DBU... at gmail.com
Wed Feb 7 12:22:41 UTC 2018
Dear all,
most likely a nasty question answered several times but I did not get any
useful hint when searching with Google. I am using CP2K für round about two
years running a precompiled binary in Windows Environments.
Since yesterday I succeded to compile/install CP2K-5.1 as Linux Version on
the High Performance Cluster of the University of Hamburg datacenter,
Unfortunately I got trouble when running a test with the recognition of
Basis set data files. I have had this problem in Windows Environment as
well. But there I was able to solve this by copying the Basis set files
into the working directory containing the Input file.
Doing this in the Linux Environment did not have any effect. Even running
CP2K from the command line instead of starting a batch job using SLURM as
queuing system did not work,
Worth to mention that I also included the full path definition in the input
file with negative result. The directory mentioned in the error message
contains the Basis set files definitely.
Append the Input and the Output file as well.
Would be fine to get some further hints soon.
Kind regards
Dirk
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