electron- phonon coupling: Band gap VC T

[Sam-2025]

Dear all,

I tried to check the electron phonon coupling on my stricture as following tutorial https://wiki.yambo-code.eu/wiki/index.p ... n_Coupling: and used 4 4 4 kpoint for scf and nscf and 64 q point for phonon calculation and finally got the uniform sample = yes, after running the related section to check the band gap VC Temperature, it is wired but by increasing T, the band gap is also increase after:

0 1.968538
100 1.898864
200 1.903666
300 1.904986
400 1.90562
500 1.905985
I attached some input files, Could you please see, why this is happening? Thank you so much.

Yambo.in file :dyson # [R] Dyson Equation solver
gw0 # [R] GW approximation
el_ph_corr # [R] Electron-Phonon Correlation
Nelectro= 40.00000 # Electrons number
ElecTemp= 0.000000 eV # Electronic Temperature
BoseTemp=500.0 Kn # Bosonic Temperature
OccTresh= 0.100000E-4 # Occupation treshold (metallic bands)
#DegFix # Force the code to impose the energy levels to respect their degeneracy
SE_Threads=0 # [OPENMP/GW] Number of threads for self-energy
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
% GphBRnge
1 | 60 | # [ELPH] G[W] bands range
%
% ElPhModes
1 | 15 | # [ELPH] Phonon modes included
%
GDamping= 0.0100000 eV # [GW] G[W] damping
RandQpts=0 # [RIM] Number of random q-points in the BZ
#WRgFsq # [ELPH] Dump on file gFsq coefficients
%QPkrange # [GW] QP generalized Kpoint/Band indices
1|1|18|22|
%

Python script to use to extract the plot :
for i in 0 100 200 300 400 500; do echo -n "$i "; echo "$(grep "^ *1 *21" o-T${i}.qp
| awk '{print ($3+$4)}') - $(grep "^ *1 *20" o-T${i}.qp | awk '{print ($3+$4)}')" | bc; done > gap_vs_T.dat
[sghanbar@vacc-login3 bto.save]$