Dear all,
I want to calculate the phonon dispersion of 4CNR-1-0 (structure is in Fig. 2 (b) in this article Article Designing coved graphene nanoribbons with charge carrier mob...
) and then calculate the mobility by QE.But I got imaginary phonon frequency
The process flow is vc-relax -> relax -> scf -> ph.x.
The input and output file is provided in the attachment.
I used pseudo potential from ONCVPSP (https://github.com/pipidog/ONCVPSP/tree/master/sg15).
The energy cut off is referred to this paper (Article Exciton–exciton annihilation and biexciton stimulated emissi...
).I would like to further study computational physics and get Ph.D in this field.
I'm appreciated to anyone that give me adivce to improve this calculation.