Strange in my sum-over-states calculation
Posted: Sun Jun 02, 2024 8:17 am
Dear all,
I try to code the following formular (from Yambo-Cheatsheet-5.0) to calculate the EPS, as a test, I use the two-dimensional BN and do not use coulomb cutoff First I run an ipa calculation to obtain the optical matrix element <v|r|c>,
then calculate <0|r|lamda> to obtain BSE dipoles, finally calculate the EPS.
I got the strange results when comparing my results with Yambos as follow that is, for k3 mesh of 3x3x1, my results are in good agreement with yambo,
however for k6 mesh of 6x6x1, clear differences are observed and it seems that the main difference is the intensity.
Is there k-dependent parameter I have missed?
Any help will be appreciated.
I try to code the following formular (from Yambo-Cheatsheet-5.0) to calculate the EPS, as a test, I use the two-dimensional BN and do not use coulomb cutoff First I run an ipa calculation to obtain the optical matrix element <v|r|c>,
then calculate <0|r|lamda> to obtain BSE dipoles, finally calculate the EPS.
I got the strange results when comparing my results with Yambos as follow that is, for k3 mesh of 3x3x1, my results are in good agreement with yambo,
however for k6 mesh of 6x6x1, clear differences are observed and it seems that the main difference is the intensity.
Is there k-dependent parameter I have missed?
Any help will be appreciated.