[CP2K-user] [CP2K:20913] Re: Pseudopotential optimization with BEEF-vdW?

[Frederick Stein]

Dear Logan,
As it turns out the section XC_FUNCTIONAL set with BEEFVDW turns on the 
VDW_POTENTIAL automatically. To circumvent that, you have to set all 
sections manually (compare 
https://github.com/cp2k/cp2k/blob/9dfcaf3174bfa16619908c194c10edb24824738d/src/input_cp2k_check.F#L185)
&XC
  &XC_FUNCTIONAL
    &PBE
      SCALE_C 0.3998335231 
      SCALE_X 0.0
    &END PBE
    &LDA_C_PW
      SCALE 0.600166476
    &END LDA_C_PW
    &BEEF
    &END BEEF
  &END XC_FUNCTIONAL
&END XC

Best,
Frederick
Logan Ritter schrieb am Montag, 25. November 2024 um 02:00:32 UTC+1:

> Dear Frederick,
>
> Thank you for your response. I removed the VDW_POTENTIAL section from the 
> input but still encountered the same error.
>
> Best regards,
> Logan
>
> On Sunday, November 24, 2024 at 4:03:05 PM UTC-5 Frederick Stein wrote:
>
>> Dear Logan,
>> No, longrange-dispersion corrections are not available and not relevant 
>> for atoms. Just omit the VDW_POTENTIAL section for the Pseudopotential 
>> optimization.
>> Best,
>> Frederick
>>
>> Logan Ritter schrieb am Sonntag, 24. November 2024 um 21:12:26 UTC+1:
>>
>>> Dear CP2K Users,
>>>
>>> I was trying to do a pseudopotential optimization with the BEEF-vdW 
>>> functional, but it seems like non-local functionals aren't supported with 
>>> the ATOM code. (I have attached my input file and runlog in case I am wrong 
>>> about this.)
>>>
>>> Is there a correction I need to make, or is another method for 
>>> optimizing pseudopotentials/basis sets with the BEEF-vdW functional 
>>> possible?
>>>
>>> Thank you for your time and consideration.
>>>
>>> LR
>>
>>

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