Dependence on QPkrange of electron-phonon self-energy for one state
Posted: Fri Nov 26, 2021 8:00 am
Dear developers,
Greetings. My question is about the tutorial on electron-phonon coupling. In doing the "Optical properties at finite temperature" tutorial, I changed the `QPkrange` from "1|1|4|5|" in the previous EPC tutorial to "1|8|2|7|" such that electron-phonon self-energy (EPSE) is calculated for more k-points and bands. I found that this will lead to change in EPSE of |n,k>=|4,1> and |5,1>. With "1|1|4|5|", the o-T0.qp output is
While with "1|8|2|7|", o-T0.qp looks
One can note slight difference in E-Eo, Sc|Eo and the width. If I understand correctly, for a particular |nk>, when the state is included in `QPkrange`, its EPSE is calculated exactly by the formula instead of interpolation. Therefore, as long as the state is included, change of `QPkrange` should not change its EPSE. Is my understanding correct?
Thank you very much!
Best Regards,
Min-Ye
Version:
- QE 6.8
- Yambo 5.0.4
Greetings. My question is about the tutorial on electron-phonon coupling. In doing the "Optical properties at finite temperature" tutorial, I changed the `QPkrange` from "1|1|4|5|" in the previous EPC tutorial to "1|8|2|7|" such that electron-phonon self-energy (EPSE) is calculated for more k-points and bands. I found that this will lead to change in EPSE of |n,k>=|4,1> and |5,1>. With "1|1|4|5|", the o-T0.qp output is
Code: Select all
# K-point Band Eo [eV] E-Eo [eV] Sc|Eo [eV] Width [meV]
#
1 4 0.000000 0.044131 0.045563 9.431183
1 5 2.511291 0.003103 0.001955 -19.76448
Code: Select all
# K-point Band Eo [eV] E-Eo [eV] Sc|Eo [eV] Width [meV]
#
1 3 0.000000 0.045297 0.046870 9.375368
1 4 0.000000 0.045297 0.046870 9.375368
1 5 2.511291 0.004694 0.002486 -25.78777
1 6 2.511291 0.004694 0.002486 -25.78777
1 7 2.511291 0.004694 0.002486 -25.78777
...
Thank you very much!
Best Regards,
Min-Ye
Version:
- QE 6.8
- Yambo 5.0.4