EPW Forum

Dear all, I have a strange problem: I have a metallic slab (Ag 100). When I calculate the electron-phonon coupling and phonon linewidth the latter is always constant 0 at q1=Gamma. Away from gamma (even a small step is enough q2=0.01 |Gamma-X|) this is no longer the case as you can see below. # Phon...

Dear all, I have a very basic question: does EPW work with isolated systems, e.g. a molecule or an impurity embedded in a host? I can get nice phonons and well-converged Wannier "bands" but the linewidths are very sketchy (huge numbers, sometimes negative).. Average over degenerate eigenst...

Dear all,

I was trying to find out which EPW version would work with QE 5.1.0 (the qe-force is no longer available and I cannot figure out which version matched this old distribution)?

I hope someone can help me out as I have never compiled such an old version of EPW

Best,
Chris

Hi all, this is a bit of a strange question but I have tried almost everything that comes to mind to no avail: I have compiled QE 6.4.1 and EPW 5.1.0 Program EPW v.5.1.0 starts on 14Aug2019 at 5:12:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials;...

Dear all, I have calculated the line-widths and scattering rates (SERTA) for a semiconductor and the values are pretty reasonable. I was just wondering if there is a way to calculate the scattering rates between valleys, e.g. conduction band M > Gamma as my experiment used excitation energy in exces...

Dear all, I am trying to figure out how to use GW-corrected eigenvalues for transport calculations as in arxiv:1803.05462v1 I am struggling in particular to figure out how to create a k-mesh that is suitable for EPW and YAMBO. For EPW I usually use wannier90's kmesh.pl utility but that mesh is not c...

Dear all, I was reading a bit about the similarities and differences of QE/EPW and QE/YAMBO as well as ABINIT after coming across S. Ponce et al. arXiv:1309.0729v1. I was quite surprised to see that QE/YAMBO was used in that work and not QE/EPW. The difference between ABINIT and QE/YAMBO as well as ...

Someone should hit me with a stick every time I blindly copy and paste old input files... ;(


Thanks hpaudya1, that was indeed the problem!

Best,
Chris

Hi Samuel, thanks a lot for your reply! Interestingly it did eventually work out quite well by doubling the coarse k-mesh - the resulting spectral function has a nice Dirac-cone like shape. It also helped to determine the fermi level more precisely using tetrahedron method in a separate calculation ...

Dear all, I am facing a problem with very "mysterious" crashes on qe-6.3; I have a fairly large calculation and EPW keeps crashing whilst reading the dyn file associated with q-point 2 (in total there are 8 q-points) forrtl: severe (59): list-directed I/O syntax error, unit 81, file /scrat...