EPW Forum

Dear All, Just a quick question about the output of the calculation of the total integrated lambda, the el-phonon strength . When the degaussq parameter is not defined in the input, it will be set to the default value 0.05 meV. However the Eliashberg function is outputted for 10 values of degaussq s...

Dear all, I have a quick question regarding the electronic lifetime and transport properties. I was able to reproduce the valence bands and the conduction bands around the Fermi level (11 bands and 11 WFs, no disentanglement). plotting decay. H , it went really well reaching 10 ^(-8). I am not sure ...

Dear Samuel,

once again thanks for your reply.

Regards

Dear all, 1- I am in the process of calculating the electronic lifetime (tau) and electron phonon coupling (lambda) for a 2D structure of the form MX2. I am using the electronic k grid crated by EPW (238 points) and converging (tau) w.r.t the q points moving from a qf grif of 30x30x1 to 40x40x1....e...

Dear Samuel, Thanks for the valuable information and for your patience. One final thing : How is the convergence of the el-ph coupling strength (lambda) and superconducting temp (Tc) w.r.t. degaussq checked? Do we have to plot lambda as a function of degauss for various fine phonon grids and observe...

Dear all, Since the first step in EPW is calculating the electron phonon matrix elements which are computationally demanding, I need to clarify , once and for all, a few things regarding the 'checking for convergence' process. 1- Do the 'decay.H' and 'decay.dynmat' depend on the interpolated q and k...

Dear Samuel,

Thanks a lot for your help as always. i will try to figure out what is going on.

Regards

Hello again, The Wannier calculations are successfully done . Now the code is freezing at the "kmaps" calculations: "Calculating kmap and kgmap Progress kmap: ########################################" for more than one hour and 40 minutes. My system has 3 atoms per unit cell with...

Dear Samuel, Thanks for your reply. I have tried it for a system such as Al and it worked fine and it proceeded. Anyhow it looks like it worked well when I omitted the line wdata(1)= 'exclude_bands:.....'. The bands calculated in scf are 40 whereas the Wannier functions are 11. The option exclude_ba...

Just a quick update on the matter... I performed the scf, nscf and epw calculations using np 64 and npool 64 by issuing mpirun -np 64 /path/to/executable/pw.x -npool 64 <scf.in > scf.out mpirun -np 64 /path/to/executable/pw.x -npool 64 <nscf.in > nscf.out mpirun -np 64 /path/to/executable/epw.x -npo...