EPW Forum

Hi Aa410733031,

Can you please check if you have used the same mass in scf.in file for the ph.x and epw.x calculations? I see you have set "amass(1) = 28.0855" in your phonon calculation. Can you please see if you have used 28.0855 or 28.085 in your scf.in?
Thanks!

Gyanu

Hi yq_zhao,

I see that you have set "calculation='scf'," in your nscf.in file. Can you check this and see if the calculation runs smoothly?
If it does not run, can you please send your output files also?

Thanks!

Gyanu

Hi ray,

Could you please check what value are you setting under "max_memlt" flag? I would suggest increasing that value higher than the required value. Also, make sure you have enough memory per pool while running the calculations.

If the error persists, please provide your inputs.

Thanks!
Gyanu

Hi Bikash, When you set "phonselfen=.true." in your EPW, you get lambda.phself file calculated from "selfen_phon_q" subroutine. This subroutine first calculates the imaginary part of the phonon self-energy (which is linewidth) and the e-ph coupling is calculated using the linewidth as shown by the a...

Hi Bikash,

Yes, it is possible to do that. If you set "phonselfen=.true." in your epw input, you will get lambda.phself file. This file contains information about the electron-phonon coupling strength for different modes along a q path that you specify.

Thanks!

Gyanu

Hi Yao Wei, The input flag "wscut" used in your calculation is for truncating the sum over Matsubara frequency points when solving anisotropic Eliashberg equations. Usually while solving the anisotropic Eliashberg equations at lower temperatures, it is slow because the truncation is done using more ...

Hi wqy1, If you look at the attached equation for the Allen-Dynes Tc, the only parameters entering are the isotropic e-ph coupling strength, logarithmic averaged phonon frequency, and semiempirical Coulomb parameter mu*. So, the different temps that you use in epw.in file do not change Allen-Dynes T...

Hi wyq1,

You can find the Allen-Dynes Tc in the epw.out file using the following command

grep "Estimated Allen-Dynes Tc =" epw.out

Best
Gyanu

Hi simba2828, To remove the big balls, you can follow the following steps in VESTA: 1) go to the "Edit -> Edit Data -> phase" on the top left corner 2) you can see the list of phases labelled as "Cubfile created from EPW calculation" 3) select the last one and "Delete" that and then "Apply" Now you ...

Hi yq_zhao,

Can you please send me your inputs for phonon and EPW calculations?

Thanks!

Gyanu