Hi1- Use parallel version2- A bad converged structure (with low threshold) may give large negative phonons.3- Use very tight SCF convergence
Regards David On Wednesday, November 29, 2017, 10:42:44 AM GMT+3:30, Suresh A <suresh2007pg...@gmail.com> wrote: Dear All, I am ran phonon calculation for anatase previously and got negative frequencies. I was install QE-5.2.0 in serial mode and took days to finish the calculation in my desktop. Is there any way to know the negative frequency before the calculation ends? So that the time can be saved. Thank You Yours Sincerly, A.Suresh, Research Scholar, School of Physics, Madurai Kamaraj University, Madurai. _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum