CP2K Basis Set Error

Marcella Iannuzzi marci... at gmail.com
Tue Nov 15 10:18:48 CET 2016


Hi Emily, 

You should look into the data folder of the repository 
cp2k/data
There you find several files containing basis sets and pseudo potentials.
Use in the DFT section  the keywords
BASIS_SET_FILE_NAME
and
POTENTIAL_FILE_NAME
to select the desired libraries. 

best,
Marcella

On Monday, November 14, 2016 at 3:16:28 PM UTC+1, Emily Cottingham wrote:
>
> Conrad,
>
> I have attached some files to hopefully further explain the issue.  The 
> CuN_bulk52.out is the output of the failed input CUN_bulk6.inp.  I created 
> this from the template of CO_bulk3.inp (which works and runs correctly 
> using Quickstep).  The output file for the CuN complex gives the error "no 
> basis set for element Cu" and I am wondering how to trouble shoot this.
>
> Emily
>
> On Saturday, November 12, 2016 at 4:15:59 AM UTC-6, Conrad wrote:
>>
>> Hi Emily, 
>>
>> Would you be able to elaborate more about what didn't work? Input and 
>> output files for review would also be useful.
>>
>> Best wishes, 
>> Conrad 
>>
>>
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