[CP2K-user] [CP2K:20640] cannot use multiple Potential files

[Cheng]

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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