EPW Forum

Dear Sir, I have computed real and Imaginary part of electron self energies. I have used real of electron self-energies to renormalize the Kohn-Sham eigenvalues (Rev. Mod. Phys. 2017, 89, 015003). I have observed that the valence bands shift upwards, while conduction bands shift downwards due to the ...

Dear Sir,

I am trying to compute effective masses for band structure computed with Gau-PBE hybrid calculations. I want to know the units of k-points in wannier interpolated band structure?
Is it 1/angstrom or 2pi/angstrom or 1/bohr or 2pi/bohr?

Dear Sir,

It was the memory issue which is resolved by your reply, "Also if you suspect the memory issue, you could try to use 4 nodes and 14 cores/node (total of 56 cores)."
I am grateful for this.

Dear Sir, I am trying EPW calculations with QE-6.5 with phonon-dvscf, and dyn#xml computed using QE-6.4, but calculations is getting killed everytime. Could it be due to directory of phonon-dvscf files computed using qe-6.4. However, EPW is running using QE-6.4. Do I need to compute the phonons ...

Thank you, Sir. I will check out latest version.

Dear Sir, I have collected dvscf correctly, I have recomputed the phonon at q=5 such that it is completed in one run. So, there should be no such issue related to this. Apart from this, I should point out a glitch b/w EPW and QE particular to SOC cases. When we compute phonon with QE>6.2, then this ...

Dear Sir, I am doing EPW calculations with QE-6.4 using PBE functionals along with Spin-orbit coupling (SOC). There are 5 irreducible points (25 total q-points) in the phonon calculations. The code is stopping arbitrarily at any of irreducible points while computing dvscf for star q-points. I have ...

Dear Sir, I am calculating electron-self energy of bulk system. I have obtained the linewidth.elself files. But I wonder what is quantity printed in epw.out file, that are labelled by "Z" and "lam" printed after the Re[Sigma] and Im[Sigma]? Is "lam" el-ph coupling strength given by (1)? What is "Z ...

Thank you for the information.

Please respond to this. I am happy provide any information required. Let me explain my question bit for clearly. cat linewidth.elself there are 9 phonon modes and printing electron self-energy @300 K linewidth for ibnd = 3 and ik = 1. # Electron lifetime (meV) # ik ibnd E(ibnd) imode Im(Sgima)(meV ...