[QE-users] Errors of phonon calculations with DFT-D3

[Ivan Carnimeo]

Dear Jibiao,

it looks like the phonon code cannot find the d3 hessian matrix.

When computing phonons with D3, you should run the d3hess program before phonon (and provide the file name with the dftd3_hess keyword).

Documentation here:

https://www.quantum-espresso.org/Doc/INPUT_D3HESS.html

You can also try the automatic.hess option, documented here:

https://www.quantum-espresso.org/Doc/INPUT_PH.html#idm56

but it is an experimental feature.

Regards,
IC



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240718/7eddf091/attachment.html>