Negative frequencies in linewidth claculation

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gururaj

Negative frequencies in linewidth claculation

Post by gururaj »

dear sir ,
i am running phonon linewidth calculations of graphene on 8x8x1 grid but i am getting negative frequencies and following error is coming up.i would be so greatful if you would help me..
thank you.

ERROR:

xq = 1.089753 0.619101 0.000000
freq = -0.2700E-07 0.2815E-05 0.7042E-05 0.6876E-04 0.1886E-03 0.1906E-03

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine freq_phq_safe (1):
cannot continue with negative frequencies
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
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sponce
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Posts: 616
Joined: Wed Jan 13, 2016 7:25 pm
Affiliation: EPFL

Re: Negative frequencies in linewidth claculation

Post by sponce »

Dear gururaj,

I think this error should not be in an EPW calculation.

Are you using the phonon code? If so the best way to report issues for pw.x or ph.x is through the quantum espresso mailing list.

However, I can suggest the following:
- be sure to have correctly relaxed your atoms and unit cells to their minimum
- be sure to use a large enough k-grid and energy cut-off.

In principle, the code should not crash even with negative phonons though...

Best,

Samuel
Prof. Samuel Poncé
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com
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