[QE-users] Query regarding vdw-DF2 functional

[Dhvaneel Visaria]

Hello users,

I have been trying to simulate graphene phonon dispersion using DFT-DF2 vdW
functional and ONCV pseudopotential.
I am using  input_dft=‘vdw-df2’. I am getting nice convergence with scf
calculations using pw.x but I am unable to achieve convergence despite all
adjustments to the numerical parameters (nmix_ph, alpha_mix, max_iter)
using ph.x. Can someone point out the error?

I am attaching relevant input/output ph.x and pw.x files along with the
pseudopotential file.

Thank you very much.

Best Regards,
Dhvaneel Visaria
IIT Bombay
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