[CP2K:8405] Re: CP2K Basis Set Error

Emily Cottingham ecot... at gmail.com
Wed Nov 16 15:06:46 CET 2016


Thank you for sending these.  I found the entries for copper in a few of 
them.  I tried to implement them but it is still giving me the "Cu not 
found in BASIS_SET" error.  Any suggestions?

On Tuesday, November 15, 2016 at 9:23:17 AM UTC-6, Zhendong Guo wrote:
>
> Dear   Emily
>    The desired files has been attached, please check.
> Best regards
> zhendong
>
>
> On Tue, Nov 15, 2016 at 4:10 PM, Emily Cottingham <eco... at gmail.com 
> <javascript:>> wrote:
>
>> 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 
>>>>>
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>
>
>
> -- 
> Zhendong Guo 
> Phone: +41786943316
> Email:  zhend... at gmail.com <javascript:>
>             zhen... at epfl.ch <javascript:>
> -------------------------------------------------------------------------------------------------
>
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