Dear Suresh,
unfortunately, there is no way to know this before - or at least I don't
know of any.
Yet, you'll nearly always have 3 negative frequencies at the Gamma point
which should actually be zero. Furthermore, it is really important that
you relax your system really carefully before attempting a phonon
calculation - in fact, you should also decrease the convergence
threshold for the scf from the standard 1.D-6 to maybe 1.D-8.
Kind regards
Thomas
On 29.11.2017 06:24, Suresh A 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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Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: [email protected]
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