[QE-users] What are the available options to include Van-der-Waals interactions within phonon calculations (ph.x)

[PURINUT SAE-FU]

Dear Q.E. community

I want to calculate the phonon by using TDDFPT (ph.x). I also want to include the van-der-Waals interactions into the calculation.
I know that in the pwscf calculation, there are 5 types of correction as the following


'grimme-d2', 'Grimme-D2', 'DFT-D', 'dft-d' :

Semiempirical Grimme's DFT-D2. Optional variables:
london_s6<https://www.quantum-espresso.org/Doc/INPUT_PW.html#london_s6>, london_rcut<https://www.quantum-espresso.org/Doc/INPUT_PW.html#london_rcut>, london_c6<https://www.quantum-espresso.org/Doc/INPUT_PW.html#london_c6>, london_rvdw<https://www.quantum-espresso.org/Doc/INPUT_PW.html#london_rvdw>
S. Grimme, J. Comp. Chem. 27, 1787 (2006), doi:10.1002/jcc.20495<https://doi.org/10.1002/jcc.20495>
V. Barone et al., J. Comp. Chem. 30, 934 (2009), doi:10.1002/jcc.21112<https://doi.org/10.1002/jcc.21112>


'grimme-d3', 'Grimme-D3', 'DFT-D3', 'dft-d3' :

Semiempirical Grimme's DFT-D3. Optional variables:
dftd3_version<https://www.quantum-espresso.org/Doc/INPUT_PW.html#dftd3_version>, dftd3_threebody<https://www.quantum-espresso.org/Doc/INPUT_PW.html#dftd3_threebody>
S. Grimme et al, J. Chem. Phys 132, 154104 (2010), doi:10.1063/1.3382344<https://doi.org/10.1063/1.3382344>


'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler' :

Tkatchenko-Scheffler dispersion corrections with first-principle derived
C6 coefficients.
Optional variables: ts_vdw_econv_thr<https://www.quantum-espresso.org/Doc/INPUT_PW.html#ts_vdw_econv_thr>, ts_vdw_isolated<https://www.quantum-espresso.org/Doc/INPUT_PW.html#ts_vdw_isolated>
See A. Tkatchenko and M. Scheffler, PRL 102, 073005 (2009)<https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.102.073005>.


'MBD', 'mbd', 'many-body-dispersion', 'mbd_vdw' :

Many-body dipersion (MBD) correction to long-range interactions.
Optional variables: ts_vdw_isolated<https://www.quantum-espresso.org/Doc/INPUT_PW.html#ts_vdw_isolated>
A. Ambrosetti, A. M. Reilly, R. A. DiStasio, A. Tkatchenko, J. Chem. Phys. 140
18A508 (2014).


'XDM', 'xdm' :

Exchange-hole dipole-moment model. Optional variables: xdm_a1<https://www.quantum-espresso.org/Doc/INPUT_PW.html#xdm_a1>, xdm_a2<https://www.quantum-espresso.org/Doc/INPUT_PW.html#xdm_a2>
A. D. Becke et al., J. Chem. Phys. 127, 154108 (2007), doi:10.1063/1.2795701<https://doi.org/10.1063/1.2795701>
A. Otero de la Roza et al., J. Chem. Phys. 136, 174109 (2012),
doi:10.1063/1.4705760<https://doi.org/10.1063/1.4705760>

However, I don't know which one can be implemented with the ph.x code.
I have tried the DFT-D3, but the output of the ph.x showed that it couldn't be implemented.
Which one can be used in the ph.x?

Best regards,

PURINUT SAE-FU
Ph.D. StudentDepartment of Physics, Faculty of Science, Mahidol University, Thailand

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230722/81aefd7f/attachment.html>