[CP2K:8405] Re: CP2K Basis Set Error

Emily Cottingham ecot... at gmail.com
Wed Nov 16 15:07:14 CET 2016



On Wednesday, November 16, 2016 at 8:06:46 AM UTC-6, Emily Cottingham wrote:
>
> 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> 
>> 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
>>             zhen... at epfl.ch
>> -------------------------------------------------------------------------------------------------
>>
>
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