How to select the KPOINT in BSEFATBAND file compatible with high symmetry loop in band structure?
Posted: Mon Mar 16, 2020 10:17 am
Dear developers:
I am following your BSE tutorial (wiki/index.php/BSE_-_Tutorial) to calculate the optical properties of monolayer PtSe2. I have two questions related to the BSE fat band analysis:
1. For the silicon case, there are 28428 electron-hole pairs in the BSEFATBAND file. How can I derive this number? 28428!=NKPTS (47) X NBANDSO (4) X NBANDSV (8). It is related to OMEGAMAX=20? For monolayer PtSe2, in the BSEFATBAND file, there are 32400=NKPTS(324) X NBANDSO (10) X NBANDSV (10) with OMEGAMAX=40.
2. For the silicon case, you use two awk commands to filter out all e-h pairs that lie on the high symmetry k-path along which you want to plot the fat bandstructure. For PtSe2, how can I pick up the corresponding point along the M-K-G-M path used to plot the GW band structure? Like the following figure:
![Image]()
I am following your BSE tutorial (wiki/index.php/BSE_-_Tutorial) to calculate the optical properties of monolayer PtSe2. I have two questions related to the BSE fat band analysis:
1. For the silicon case, there are 28428 electron-hole pairs in the BSEFATBAND file. How can I derive this number? 28428!=NKPTS (47) X NBANDSO (4) X NBANDSV (8). It is related to OMEGAMAX=20? For monolayer PtSe2, in the BSEFATBAND file, there are 32400=NKPTS(324) X NBANDSO (10) X NBANDSV (10) with OMEGAMAX=40.
2. For the silicon case, you use two awk commands to filter out all e-h pairs that lie on the high symmetry k-path along which you want to plot the fat bandstructure. For PtSe2, how can I pick up the corresponding point along the M-K-G-M path used to plot the GW band structure? Like the following figure: