[QE-users] Raman output displaying stars

[Offermans Willem]

Hi grayj6 and Quantum Espresso friends,

I don’t want to be pedantic, but you forgot to describe your problem.


Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 19 Apr 2020, at 16:58, grayj6 at rpi.edu<mailto:grayj6 at rpi.edu> wrote:

I am having an issue computing the Raman spectrum for graphene. The output is as follows:
<x-msg://16/#>
# 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?


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