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

[xuan Garrett]

Hi,
The restart file will deliver the potential parameters. I recommend to
create a newly defined POTENTIAL_NEW file to copy different potentials for
calc..

Best regards,
Xuan

Cheng <pengc10 at gmail.com>于2024年8月31日 周六21:20写道：

> 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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