EPW Forum

Posted: **Mon Sep 30, 2024 2:45 am**

Hi new developer

When I run the EPW example for MgB2, I obtain two output files: `MgB2.α2f` and `MgB2.α2f_proj`. However, the `MgB2.a2f_proj` file only contains the mode-resolved Eliashberg spectral functions corresponding to the first smearing value in `MgB2.α2f`. How can I obtain the mode-resolved Eliashberg spectral functions for the other smearing values specified in `MgB2.α2f`?

sincerely

yq_zhao

MgB2.α2f

Code: Select all

 w[meV] a2f and integrated 2*a2f/w for   10 smearing values
   0.2220933   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
   0.4441865   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
   0.6662798   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
   0.8883731   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000001   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000001
   1.1104664   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000001   0.0000002   0.0000003   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000001   0.0000002
   1.3325596   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000001   0.0000002   0.0000003   0.0000005   0.0000007   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000001   0.0000001   0.0000002   0.0000004
   1.5546529   0.0000000   0.0000000   0.0000000   0.0000001   0.0000002   0.0000003   0.0000006   0.0000008   0.0000012   0.0000016   0.0000000   0.0000000   0.0000000   0.0000000   0.0000001   0.0000001   0.0000002   0.0000004   0.0000006   0.0000009
   1.7767462   0.0000000   0.0000001   0.0000002   0.0000004   0.0000007   0.0000011   0.0000016   0.0000022   0.0000028   0.0000034   0.0000000   0.0000000   0.0000001   0.0000001   0.0000002   0.0000004   0.0000006   0.0000009   0.0000013   0.0000017
   1.9988394   0.0000002   0.0000005   0.0000009   0.0000015   0.0000023   0.0000031   0.0000040   0.0000049   0.0000057   0.0000065   0.0000000   0.0000001   0.0000003   0.0000005   0.0000007   0.0000011   0.0000015   0.0000020   0.0000026   0.0000032
   2.2209327   0.0000013   0.0000023   0.0000035   0.0000048   0.0000062   0.0000074   0.0000086   0.0000096   0.0000105   0.0000112   0.0000003   0.0000006   0.0000010   0.0000014   0.0000020   0.0000026   0.0000032   0.0000039   0.0000047   0.0000054

Mg2B.α2f_proj

Code: Select all

w[meV] a2f a2f_modeproj
   0.2220933   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
   0.4441865   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
   0.6662798   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
   0.8883731   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
   1.1104664   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
   1.3325596   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000

Posted: **Mon Oct 14, 2024 8:11 pm**

Dear yq_zhao,

For the purpose of checking the convergence of the a2f calculation with respect to the smearing values, we are outputting a2f for 10 different smearing values. Since it is sufficient to verify convergence using the original a2f, we have only calculated the mode-resolved a2f for a single smearing value. If you want to calculate the mode-resolved a2f for all 10 smearing values, please edit the source code yourself. The name of the subroutine that needs to be modified is evaluate_a2f_lambda, which is located in q-e/EPW/src/supercond.f90.

Best regards,
Hitoshi

EPW Forum

How to obtain the mode-resolved Eliashberg spectral functions for the other smearing values

How to obtain the mode-resolved Eliashberg spectral functions for the other smearing values

Re: How to obtain the mode-resolved Eliashberg spectral functions for the other smearing values