CP2K and Basis sets

dbu... at gmail.com dbu... at gmail.com
Thu Feb 8 10:58:32 UTC 2018

thanks a lot for reply. Will check it.
Kind regards

Am Mittwoch, 7. Februar 2018 13:22:41 UTC+1 schrieb dbu... at gmail.com:

> 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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