Dear Suresh,
Adding to the comment of Isaiah, did you check the FAQ?
http://www.quantum-espresso.org/faq/phonons/#7.3
Greetings,
apsi
PS Why running in serial...? I guess basically any CPU nowadays has at
least two cores.
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Wed, 29 Nov 2017, Isaiah Moses wrote:
Dear Suresh,
I doubt if there is any way you can know if you'll have negative frequency
while the calculation is on.
However you can take note of some of the information in phonon user's guide on
how to avoid negative frequency.
Also, you can do a test run with a single q-point splitted among irreps in
order to save your time and computational resources.
Check example on how to split phonon calculation in case you are not familiar
with that.
All the best,
Isaiah.
On Wed, Nov 29, 2017 at 6:24 AM, 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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Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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