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 [email protected]<mailto:[email protected]> [cid:[email protected]] On 19 Apr 2020, at 16:58, [email protected]<mailto:[email protected]> 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? _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users VITO Disclaimer: http://www.vito.be/e-maildisclaimer
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