[QE-users] Raman output displaying stars

[grayj6 at rpi.edu]

I am having an issue computing the Raman spectrum for graphene. The output is as follows:
# mode   [cm-1]    [THz]      IR          Raman   depol.fact
    1  -4834.05 -144.9213    0.0000***************    0.7500
    2     -0.00   -0.0000    0.0000***************    0.7500
    3     -0.00   -0.0000    0.0000***************    0.7500
    4      0.00    0.0000    0.0000***************    0.7500
    5      0.00    0.0000    0.0000***************    0.7500
    6      0.00    0.0000    0.0000***************    0.7500

I did the relaxation and scf calculations using LDA, with a cutoff of 120 Ry, and force convergence of 1.0d-6, etot convergence of 1.0d-8, and electronic convergence of 1.0e-10. I used a 30 30 1 kpoint grid and used the grimme-d2 van der waals option. I also did not include smearing as the phonon calculation yelled at me when I tried. I am using a two atom cell, is this the problem?


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200419/e8d167fc/attachment.html>