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<div class="">Hi grayj6 and Quantum Espresso friends,</div>
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<div class="">I don’t want to be pedantic, but you forgot to describe your problem.</div>
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Met vriendelijke groeten,</div>
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Mit freundlichen Grüßen,</div>
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With kind regards,</div>
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<div class="">On 19 Apr 2020, at 16:58, <a href="mailto:grayj6@rpi.edu" class="">
grayj6@rpi.edu</a> wrote:</div>
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I am having an issue computing the Raman spectrum for graphene. The output is as follows:</div>
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# mode [cm-1] [THz] IR Raman depol.fact</div>
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1 -4834.05 -144.9213 0.0000*************** 0.7500</div>
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2 -0.00 -0.0000 0.0000*************** 0.7500</div>
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3 -0.00 -0.0000 0.0000*************** 0.7500</div>
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4 0.00 0.0000 0.0000*************** 0.7500</div>
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5 0.00 0.0000 0.0000*************** 0.7500</div>
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6 0.00 0.0000 0.0000*************** 0.7500</div>
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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?</div>
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