EPW Forum

Hi everyone,

I'm currently calculating the electron self-energies for diamond (the example provided in QE). This is for a larger project where i need to renormalize the effective mass of a compound I'm working with. I set up my nscf calculation to have a 12x12x12 grid and my phonon calculation a 6x6x6 grid and wanted to interpolate the phonon calculations to 12x12x12, unfortunately when I do the epw calculations to find the electron-self energies, i only get 201 values where I was expecting 1728 (12^3). Why is this occuring? Is it due to the fact that my fsthick is too small and not all the bands are being portrayed? I've posted my epw.in input if it'll help.

epw.in

--
&inputepw
prefix = 'diam'
amass(1) = 12.01078
outdir = './'

iverbosity = 0

elph = .true.
epbwrite = .true.
epbread = .false.

epwwrite = .true.
epwread = .false.

efermi_read = .true.
fermi_energy = 13.209862

nbndsub = 4

wannierize = .true.
num_iter = 300
iprint = 2
dis_win_max = 12
dis_froz_max= 7
proj(1) = 'f=0,0,0:l=-3'

elecselfen = .true.
phonselfen = .false.
a2f = .false.


fsthick = 1.36056981 ! eV
temps = 300 ! K (same as PRB 76, 165108)
degaussw = 0.1 ! eV

dvscf_dir = '../phonons/save'
filukk = './diam.ukk'
filkf = 'meshes/path.dat'
nqf1 = 50
nqf2 = 50
nqf3 = 50

nk1 = 12
nk2 = 12
nk3 = 12

nq1 = 6
nq2 = 6
nq3 = 6
/

Thank you all so much,
Stephen

Dear Stephen:

I set up my nscf calculation to have a 12x12x12 grid and my phonon calculation a 6x6x6 grid and wanted to interpolate the phonon calculations to 12x12x12, unfortunately when I do the epw calculations to find the electron-self energies, i only get 201 values where I was expecting 1728 (12^3).

fsthick might affect your results, but the more important thing is that you are not interpolating the electron-self energies to 12x12x12, but to the k points specified in the file of path.dat in the directory of meshes.

Sincerely,

H. Lee

Thank you so much, that clears up a lot!

Stephen