Fourth order force constants

Hi all,

Can someone give me an example of extracting fourth-order force constants using hiPhive? Thanks!

In the hiphive tutorial a 4th order FCP is constructed for FCC Ni. This is probably a good starting point.

Hi Erik,

Thanks for replying!
Did you mean this example? Molecular dynamics simulations — hiPhive documentation
I actually want to compute lattice thermal conductivity using fourth-order force constants. I need to write fourth-order force constants as what hiPhive did for third-order force constants. Then I can compute kappa using ShengBTE - FourPhonon. Is this doable?

Maybe, see this MR

Is it available in the released version? I didn’t find this part in hiPhive-1.1

No, it is still a merge request. You can checkout the branch and try using it. The code looks sound to me, but note that we have also not tested it ourselves.