[CP2K:8405] Re: CP2K Basis Set Error

Zhendong Guo zhendon... at gmail.com
Tue Nov 15 16:23:14 CET 2016


Dear   Emily
   The desired files has been attached, please check.
Best regards
zhendong


On Tue, Nov 15, 2016 at 4:10 PM, Emily Cottingham <ecot... 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
>>>>
>>>> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>



-- 
Zhendong Guo
Phone: +41786943316
Email:  zhendon... at gmail.com
            zhendo... at epfl.ch
-------------------------------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161115/9819ac92/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: BASIS_ADMM
Type: application/octet-stream
Size: 57524 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161115/9819ac92/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: BASIS_ADMM_MOLOPT
Type: application/octet-stream
Size: 189911 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161115/9819ac92/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: GTH_POTENTIALS
Type: application/octet-stream
Size: 118443 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161115/9819ac92/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: BASIS_MOLOPT
Type: application/octet-stream
Size: 126076 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161115/9819ac92/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: BASIS
Type: application/octet-stream
Size: 16243 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161115/9819ac92/attachment-0004.obj>


More information about the CP2K-user mailing list