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<body class='hmmessage'><div dir='ltr'><span style="color: rgb(68, 68, 68); font-size: 15px; line-height: 21.2999992370605px; background-color: rgb(255, 255, 255);">Hello everyone. I still have some confusion regarding the convergence of the calculations of the electron phonon coupling, lambda.</span><div style="line-height: 21.2999992370605px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);"><br style="line-height: 21.2999992370605px;"></div><div style="line-height: 21.2999992370605px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);">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:</div><div style="line-height: 21.2999992370605px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);"><br style="line-height: 21.2999992370605px;"></div><div style="line-height: 21.2999992370605px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);"><div style="line-height: 21.2999992370605px;"> Broadening 0.0050 lambda 0.0163</div><div style="line-height: 21.2999992370605px;"> Broadening 0.0100 lambda 0.0383 </div><div style="line-height: 21.2999992370605px;"> Broadening 0.0150 lambda 0.0328 </div><div style="line-height: 21.2999992370605px;"> Broadening 0.0200 lambda 0.0209 </div><div style="line-height: 21.2999992370605px;"> Broadening 0.0250 lambda 0.0147 </div><div style="line-height: 21.2999992370605px;"> Broadening 0.0300 lambda 0.0133</div><div style="line-height: 21.2999992370605px;"> Broadening 0.0350 lambda 0.0149 </div><div style="line-height: 21.2999992370605px;"> Broadening 0.0400 lambda 0.0185 </div><div style="line-height: 21.2999992370605px;"> Broadening 0.0450 lambda 0.0234 </div><div style="line-height: 21.2999992370605px;"> Broadening 0.0500 lambda 0.0287 </div></div><div style="line-height: 21.2999992370605px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);"><br style="line-height: 21.2999992370605px;"></div><div style="line-height: 21.2999992370605px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);">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.</div><div style="line-height: 21.2999992370605px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);"><br style="line-height: 21.2999992370605px;"></div><div style="line-height: 21.2999992370605px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);"><br style="line-height: 21.2999992370605px;"></div><div style="line-height: 21.2999992370605px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);">Thank you in advance</div><div style="line-height: 21.2999992370605px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);"><br style="line-height: 21.2999992370605px;"></div><div style="line-height: 21.2999992370605px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);">Elio</div><div style="line-height: 21.2999992370605px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);">University of Rondonia</div><div style="line-height: 21.2999992370605px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);">Brazil </div><div><br></div> </div></body>
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