The full dynamical matrix, including long-range forces, is computed by ph.x. The latter do not require any fine grid, but just the computation of Born effective charges, as explained in: P. Giannozzi et al, PRB 43, 7231 (1991), Eq. 18. Regards — SB
> On 8 Jan 2020, at 13:49, [email protected] wrote: > > Dear all, > > As we know, the short-ranged IFCs are available by QE. The dynamical matrices > are obtained by making inverse Fourier transformation of the short-ranged > IFCs, and then add back the long-ranged dipole-dipole contribution in the > reciprocal space. This paper(X. Gonze et al, PRB 50. 13035 (1994)) provides > the formula of long-ranged force constants. I wonder that is it feasible to > obtain the correct phonon spectrum from the full IFCs(short+long)? Of course, > the long-ranged IFCs should be gotten in a much longer range(maybe > 100*100*100). > > Any comments will be appreciated! > > -- > Jian-qi Huang > > Magnetism and Magnetic Materials Division > Institute of Metal Research > Chinese Academy of Sciences > 72 Wenhua Road, Shenyang 110016, China > > email:[email protected] <mailto:[email protected]> > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users — Stefano Baroni - Trieste — http://stefano.baroni.me <http://stefano.baroni.me/>
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
