EPW Forum

Dear developers, I am trying to calculate the eliashberg function for a variety of systems. However, the harmonic approximation often fails in these systems generating negative frequencies. How do I generate higher order IFCs that can later be used with the EPW module to calculate the eliashberg ...

I am calculating the el-ph coupling strength, lambda via the EPC method (scf-ph-q2r-matdyn) and the EPW method. My system is a semiconductor CsGeI3. In both these methods the lambda is printing as zero. I am attaching the inputs. &CONTROL calculation = 'scf' etot_conv_thr = 5.0000000000d-08 forc ...

I tried to calculate the same for CsPbCl3 system. EPW runs further than it ran for the Cs2ZrCl6 system but crashes while calculating the eliashberg spectral function. I am adding the input as well as part of the output here. epw.in &inputepw prefix = 'cspbcl3' outdir = './' dvscf_dir = './save' etf ...

Please find the input files here : https://github.com/nikhitha79/QE
I first did the scf then ph and finally epw. I have also attached a pseudopotential file for your reference. Thanks.

Attaching the band structure and dos plot

Dear Nina,

Thank you for replying to my post. I had tried skipping around 10 bands but ended up with the same error. I did not want a coarser band structure so I didnt try skipping more. Would you recommend skipping more? Thanks.

I am running an epw job on a large system. According to the tutorials, I have first run scf with k-grid 2x2x2 followed by ph.x which generated 4 q-points. Then nscf with 6x6x6 grid and finally epw. This procedure works if I consider only 1 qpoint in the ph.x and eventually in the epw.in but for a ...