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_phonon='simple ...

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 ...

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 ...

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 ...

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 ...