My Community

Hi there,

According to the description of D3 method at http://cms.mpi.univie.ac.at/vasp/vasp/D ... ethod.html, the D3 method has been implemented in VASP by Jonas Moellmann based on the dftd3 program written by Stefan Grimme, Stephan Ehrlich and Helge Krieg. Moellmann and Grimme published a paper in J. Phys. Chem. C 2014, 118, 7615-7621, in which they talked about the implementation of Axilrod-Teller-Muto correction while implementing the D3 method. Could anyone tell me if this ATM correction is included in the default D3 calculations? If not, how can I invoke it? Or how can I disable it if it is already included in the default D3 calculations?

Thanks a lot,

huangj3

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