EPW Forum

Dear developers, I have a doubt regarding the impurity scattering implementation and its validity for 2D materials/systems. As I see from the code, the matrix elements for such transitions are computed by "rgd_imp_epw_fine" within "rigid_epw.f90" using a bare 3D Coulomb potential, namely "(4*pi*Z*e^...

Hi Roxana, The "fp" from my graphs means first principles (directly obtained from QE). For obtaining them i have used the modified files that you have provided. *QE INPUT FILE: -- &inputph outdir = './si', prefix = 'si', fildyn = 'si.dyn', fildvscf = 'dvscf', tr2_ph = 1.0d-16 electron_...

Hi Roxana, Thank you for your fast response, As you suggested I repeated the calculations with the use_ws flag. However, it does not significantly modify the results between NC and US pseudopotentials (the deformation near ? is still present). *The EPW electron-phonon matrix elements for US and NC p...

Dear Roxana, Thank you for your response and the QE modification for plotting the electron-phonon matrix element, and I apologize for the delay answering. As you suggested Ive obtained the electron and phonon band structure for graphene. However while doing it Ive realized that ZA phonons near ? wer...

Dear developers, I have calculated the electron-phonon matrix element for graphene with both a norm-conserving and an ultrasoft pseudopotential. While the matrix elements are giving acceptable values for the norm-conserving pseudopotential (see Fig. 2 from m ), the values for ultrasoft pseudopotenti...

Dear developers, I would like to use EPW for a VdW layered compound. I know that as stated in the technical lectures of workshop 2018, EPW does not work for functionals beyond LDA/GGA (so non-local VdW functionals cannot be used). However, I want to know if GGA + Semiempirical Grimme's DFT-D2 correc...