phonon + electric field is not implemented. From the phonon.f90 file: ! Not implemented in ph.x: ! [6] [5] + constraints on the magnetization ! [7] [6] + Hubbard U ! [8] [7] + Hybrid functionals ! [9] ? + External Electric field ! [10] ? + nonperiodic boundary conditions.
HTH, Andrea On Tue, 2014-10-14 at 16:56 +0800, 秦新明 wrote: > Dear all > I got a serious problem when using QE to apply dipole corrections in the > phonon calculation for a slab with a large dipole moment. I perform the > phonon calculations with and without the dipole correction. And I find that > the corresponding phonons are very different. When the dipole correction is > applied, two acoustic branches are imaginary at high frequencies. However, > without the dipole correction, all frequencies are positive and the phonon > dispersion is similar with the reslut form the frezon-phonon calculction. > Can the dipole correction be neglected ? > Furthermore, both pw.x and ph.x do not support the symmetry when appling > the dipole correction. Then a large number of k or q points are required in > practical calculations. Can ph.x calcuclate phonons well with the dipole > correction ? > I'm thirsty for your reply. Thanks! > > Best regards > > Xinming > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
