[CP2K-user] [CP2K:19668] Questions about vdW D4

[Jürg Hutter]

Hi

the vdW D4 method is not available with CP2K. Your input refers to the D3
method. Results might be similar for many systems, but these are two different
methods.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Minwoo Kim <minu928 at snu.ac.kr>
Sent: Tuesday, December 19, 2023 5:08 AM
To: cp2k
Subject: [CP2K:19667] Questions about vdW D4

Thank you for your attentions.

I have question about How can iapply the vdW D4 term in cp2k...?

i hope to use thre "r2scan-d4" xc-functionals with vdW D4,

Q1. Can I just put in the vdW term like below...?
      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL
        &PAIR_POTENTIAL
          TYPE DFTD3(BJ)
          PARAMETER_FILE_NAME dftd3.dat
          ! REFERENCE_FUNCTIONAL D3(BJ)
          CALCULATE_C9_TERM .TRUE.
          D3BJ_SCALING 1 0.51559235 0.60187490 5.77342911
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL

Thank you...!

--
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+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/72ccb223-3433-430d-bb2d-ffb47f3f54efn%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/72ccb223-3433-430d-bb2d-ffb47f3f54efn%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
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+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759014D6220FE9BE0835F699F97A%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.