Dear QE Community, In the core.f90 of dft-d3 folder of QE-7.0, when calculating the BJ damping with version 4, the energies are given by
e6=e6+ c6/(r6+(a1*tmp+a2)**6) e8=e8+ c8/(r8+(a1*tmp+a2)**8) These expressions are similar to the Eqs. 5 and 6 in Journal of Computational Chemistry (https://doi.org/10.1002/jcc.21759) by Grimme et al. except that the s6 and s8 (s18 in the code) are missing. Actually s6 is set to 1.0 for version 4 but what about s8? Shouldn’t c8 change to s8*c8 in the above second equation? Thank you, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS CANADA _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
