cannot use multiple Potential files

[Cheng]

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

[xuan wang]

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...@gmail.com>于2024年8月31日 周六20:33写道：

--
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...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/70b852e4-d947-45b3-931c-e81dbf49cfban%40googlegroups.com.

[Cheng]

Thanks!

[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

[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 <pen...@gmail.com>于2024年8月31日 周六21:20写道：

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/799a39c7-5562-49b9-9f59-66dfb3af7bcbn%40googlegroups.com.