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
<[email protected]> 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.
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