How to select the KPOINT in BSEFATBAND file compatible with high symmetry loop in band structure?

Queries about input and output files, running specific calculations, etc.


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longjun_xiang1
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How to select the KPOINT in BSEFATBAND file compatible with high symmetry loop in band structure?

#1 Post by longjun_xiang1 » 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

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Re: How to select the KPOINT in BSEFATBAND file compatible with high symmetry loop in band structure?

#2 Post by support_vasp » Wed Sep 11, 2024 3:07 pm

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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