[QE-users] phonon dispersion relation from the full IFCs

[jqhuang16b at imr.ac.cn]

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:jqhuang16b at imr.ac.cn





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