EPW Forum

Dear all, Using only the 4 valence bands and s states localized on the centers of the bonds as initial projections, I managed to decrease the spread of my Wannier functions using the FHI pseudo. All the decays except are not ~1e-5 - 1e-6. The decay of |g(0,Rp)| is still around ~1e-2, and the problem ...

Dear all, I am working on a comparison of the matrix elements computed from QE and from EPW in Silicon. First, I am using an old pseudo : https://www.quantum-espresso.org/upf_files/Si.pw-mt_fhi.UPF Using this pseudo, I do not manage to get a good interpolation of the matrix elements. When I plot the ...

Dear Inoka, I'm not an expert but: you can set all three to .true. directly, at least that is what is done in other tests (see for example the SiC example). However, if your calculation is time consuming and you need to use the restart feature, you can only compute the electronic self-energy for now ...

Hello, For tests purposes, I am trying to represent the matrix elements in the case of silicon, for q = Gamma and along a high-symmetry k-path as well as for k = Gamma and along a high-symmetry q-path. I represent g_{44,6} where the first indices correspond to the two electronic states (ibnd, jbnd ...

Hi,

Any news on the transport with anisotropy ? Do you have an idea when it will be released (is it in terms of weeks, months, years ?). Meanwhile, what can we do to compute the resistivity along a special axis ?

Thanks !

Guillaume

Hi, Thank you for your quick reply. For my second question : I did my convergence tests with Wannier functions obtained from defined projections, and the spreads are quite good (around 2) except for one function, for which the spread is around 6 (this function comes from a projection on an s orbital ...

Hi everyone, I have a few questions about the convergence of EPW calculations. 1) If I have a doped semiconductor, and I run convergence tests for a given Fermi level, do I need to redo the convergence tests if I change the Fermi level ? Or can I simply use the same input as before with another ...

Hi,

I also get the same error if I leave

but it works when I set them to false. Is there a way to obtain a2f with a restart calculation ?

Thanks,
Guillaume

Hi everyone, It is working with the last version of QE. I simply installed it and used it with the same input file, no need to rerun anything. Restart from: 251/ 3375 Progression iq (fine) = 300/ 3375 Creation of a restart point Progression iq (fine) = 350/ 3375 Creation of a restart point ...

Hi again, I tried a little bit longer runs to be sure if it was working or not. I have the message (restart_freq = 50) Restart from: 151/ 3375 and then Creation of a restart point Progression iq (fine) = 100/ 3375 Creation of a restart point Creation of a restart point So I don't really understand ...