Page 1 of 1

Linear response and force constants

Posted: Sun Dec 09, 2012 8:59 am
by maartendft
Hello all,

I'm trying to use linear response in VASP to compute force constants in real space. However, 2 things remain unclear to me.

1) I believe that linear response does not require a supercell approach to obtain force constants, contrary to the frozen phonon method. Is this statement correct?

2) I believe VASP gives the dynamical matrix at the gamma-point in vasprun.xml under the header "hessian". Does anyone know how to get dynamical matrices at other q-vectors from this and how to get force constants?

Thanks,

Maarten

Re: Linear response and force constants

Posted: Thu Sep 12, 2024 7:05 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP