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Ypp generates K points in the full Brillouin zone

Posted: Tue Nov 05, 2024 11:04 am
by WangFuyou
Dear yambo developers,
I want to analyze the distribution of the exciton function in k space. I have finished the calculation of GW and BSE. I want to achieve this through the following methods:
1. Generate each k point in the Brillouin zone and its corresponding energy.
2. Generate weights corresponding to each energy.
So I can get the weights of all the k points in the Brillouin zone. I would like to ask what specific instructions should I use?

Yours,
WangFuyou

Re: Ypp generates K points in the full Brillouin zone

Posted: Tue Nov 05, 2024 11:19 am
by Daniele Varsano
Dear WangFuyou,

all you need is already contained in the weight output file (o*weigh*).
For the meaning of each column you can have a look at this thread:
viewtopic.php?p=14495&hilit=o.weight%2A#p14495

K point in the full BZ are indicated as K in IBZ and symmetrical operation index. The symmetry operation associated with the indexes are listed in the report file.

You can also plot the weights using the yambopy platform. Here a tutorial on how to use yambopy:
https://wiki.yambo-code.eu/wiki/index.p ... in_Yambopy

and here on how to use it for exciton analysis:
https://wiki.yambo-code.eu/wiki/index.p ... ption_(BN)

Best,
Daniele