Axilrod-Teller-Muto correction in D3 method
Posted: Sun Jul 05, 2015 3:00 am
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
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