I'm trying to calculate the Raman spectrum, yet no values are appearing,
only stars. I am trying to figure out what I did wrong.
On 2020-04-19 17:26, Offermans Willem wrote:
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]
On 19 Apr 2020, at 16:58, [email protected] wrote:
I am having an issue computing the Raman spectrum for graphene. The
output is as follows:
[1]
# 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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_______________________________________________
Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
