Hello everyone. I still have some confusion regarding the convergence of the
calculations of the electron phonon coupling, lambda.
I have tested this for a simple system such as bilayer graphene... I have
chosen a cutoff energy of 60Ry and a cutoff density ecutrho of 540 Ry ( 9 times
the value of ecutoff because my pseudo potential is ultrasoft C.pbe-rrkjus).
Also the k grid was chosen to be 36 x 36 x1. I have verified then convergence
of the total energy with respect to the cutoff energy and the number of k-grid
points before starting the calculations and everything seemed pretty fine.
Calculations were done for 19 phonon points and extrapolation later followed
(in matdyn I had a 120 x 120 x1 phonon grid). Finally , I got the following
results:
Broadening 0.0050 lambda 0.0163 Broadening 0.0100 lambda
0.0383 Broadening 0.0150 lambda 0.0328 Broadening 0.0200 lambda
0.0209 Broadening 0.0250 lambda 0.0147 Broadening 0.0300 lambda
0.0133 Broadening 0.0350 lambda 0.0149 Broadening 0.0400 lambda
0.0185 Broadening 0.0450 lambda 0.0234 Broadening 0.0500
lambda 0.0287
I cannot see any plateau here as I was told in an earlier e-mail. Which one of
these values is the convergent electron phonon coupling, if it is convergent at
all? Any help can be appreciated to clear this misunderstanding.
Thank you in advance
ElioUniversity of RondoniaBrazil
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