CP2K Basis Set Error

Emily Cottingham ecot... at gmail.com
Tue Nov 15 16:10:23 CET 2016


Thank you Marcella,

I have seen that suggestion when I googled the issue.  However, we 
downloaded the CP2K on a Linux computer and I cannot find the cp2k/data 
file.  Do you have any suggestions for finding it?

Emily

On Tuesday, November 15, 2016 at 3:18:48 AM UTC-6, Marcella Iannuzzi wrote:
>
> 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 
>>>
>>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161115/4f96237c/attachment.html>


More information about the CP2K-user mailing list