EPW Forum

Dear Jon, The hole polaron of this system may be composed of two types of atoms. Should the 'proj' be set as proj(1)='atom1:' and proj(2)='atom2:'? This structure exhibits Cu ions. I note that the EPW is failing with transition metals from the forum. Can I calculate the polaron localized at Cu ions ...

Dear Jon, Thank you for your response. I find the reason why the polaron is located at Ga ions. In my input files of pwscf, the atom are randomly listed as below. ************ O 0.1684592136 0.1684592136 0.1091891520 O 0.4964570539 0.4964570539 0.2544974211 O 0.8275544503 0.8275544503 0.4396017480 ...

Dear developer, I use EPW to calculate the hole polarons in Ga2O3. While the psir_plrn.xsf file given a wrong polaron condition. In my calculation, the p orbitals of O are used to do wannierization. And then, the polaron is viewed in Vesta. However, the vesta shows that the polaron is localized at ...

Dear developer, I have two questions about the polaron calculation. First, I use EPW to calculate the hole polaron. My system has soft phonon modes, and the phonon dispersion exhibits imaginary frequency. Does the EPW work well with these condition? Second, the EPW ignores the imaginary frequency ...

Dear,
Thank you for your response. I make a mistake. The nq in epw.in isn't equal to nq in ph.x. I correct it, and the epw works well.
Bset

Dear, I use the EPW to calculate the electron-phonon matrix elements in the Wannier representation. The input file is list as below, &inputepw prefix = 'Cs' outdir = './' elph = .true. epwwrite = .true. lpolar = .true. nbndsub = 3 dvscf_dir = './save/' etf_mem = 0 epw_memdist = .true. bands_skipped ...