[QE-users] Raman output displaying stars
grayj6
grayj6 at rpi.edu
Sun Apr 19 23:31:04 CEST 2020
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
>
> Willem.Offermans at Vito.be
>
>> On 19 Apr 2020, at 16:58, grayj6 at rpi.edu 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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