[CP2K-user] [CP2K:20641] cannot use multiple Potential files

[Cheng]

Dear all,

I think copy the potential to inp file may also work. Please correct me if 
I'm wrong.

    &KIND Yb
      ELEMENT Yb
      BASIS_SET DZV-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
      &POTENTIAL
         4 6 10 14
         0.500000000 1  -7.857588330
         4
         0.217536443 2 261.367665552 -258.017370096
                             284.373264272
          0.278341463 2 452.078741970 -249.539240792
                             147.629693880
           0.269939733 1 -13.844248648
           0.185203058 1 -33.857938124
      &END POTENTIAL
    &END KIND

On Saturday, August 31, 2024 at 8:03:42 AM UTC-5 Cheng wrote:

> Thanks!
>
> On Saturday, August 31, 2024 at 7:37:12 AM UTC-5 xuan wang wrote:
>
>> Hi,
>> This POTENTIAL _FILE_NAME do cannot repeat, BASIS_SET_FILE_NAME can. You 
>> can copy potentials into one file, then for newly defined potential file 
>> name.
>>
>> Cheng <pen... at gmail.com>于2024年8月31日 周六20:33写道：
>>
>>> Dear all,
>>>
>>> I am currently working with CP2K v2024.2 and would like to use different 
>>> potential files for different elements. In the &DFT& section of my input 
>>> file, I tried adding two potential file names as follows: 
>>>    POTENTIAL_FILE_NAME  GTH_POTENTIALS 
>>>    POTENTIAL_FILE_NAME  LnPP1_POTENTIALS
>>>
>>> However, I encountered the following error: "Keyword POTENTIAL_FILE_NAME 
>>> in section DFT should not repeat."  
>>>
>>> I would greatly appreciate any advice or suggestions on how to resolve 
>>> this issue.
>>>
>>> Thank you in advance for your help.
>>> Best regards,
>>> Cheng
>>>
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>>>
>>

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