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<p class="MsoNormal">Dear all!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Is it possible to separate forces on an atom-to-atom basis (A-B, A-C, B-C, in a compound with atomic species A,B,C, for example)?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Grimme-D2 seems to describe a H-bonding phenomena quite well (judging from the orientation of H---Br) but being able to actually read the force (from tprnfor) would be immensely helpful. I have seen a previous working using VASP:<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">“In this work, these are accounted for by adding pairwise dispersion interactions, computed using the plane wave implementa- tion of the Tkatchenko−Scheffler (TS) pairwise dispersion scheme to the PBE results. In this approach, which we
denote as PBE+vdWTS in the following, the PBE-computed total energy of the system is augmented by pairwise vdW energies EvdW AB calculated for each atomic pair AB using vdW […]” (Egger et al., J. Phys. Chem. Lett. 2014, 5, 2728−2733)<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">And I am curious if QE can do something similar!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you in advance for any helpful advice!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Yours,<o:p></o:p></p>
<p class="MsoNormal">Chris<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Christoph Wolf<o:p></o:p></p>
<p class="MsoNormal">Postech university, dep. Materials Science and Engineering<o:p></o:p></p>
<p class="MsoNormal">Pohang, Gyungbuk, Republic of Korea<o:p></o:p></p>
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