Weight of excitation

Anything regarding the post-processing utility (e.g. excitonic wavefunction analysis) is dealt with in this forum.

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Weight of excitation

Post by xtbu » Thu Dec 19, 2019 2:19 am

Dear developers,
I am wondering about the wieght in ypp output inducing from ypp -e a as:
# Band_V Band_C K ibz Symm. Weight Energy
32.0000 33.0000 12.0000 6.0000 0.1080 1.4859
32.0000 33.0000 12.0000 5.0000 0.1080 1.4859
32.0000 33.0000 12.0000 4.0000 0.1080 1.4859
31.00 34.00 12.0 6.000 0.6421E-1 1.506
31.00 34.00 12.0 5.000 0.6419E-1 1.506
31.00 34.00 12.0 4.000 0.6419E-1 1.506
If I want to konw the contributions of the trasition, like 32-33 as above, I need to count the contribution 0.108x3 or just 0.108?
An other thing is the total weight are not equal 1, far less than 1. Why?


xt Bu
Xiangtian Bu, M.S.
School of Physical Science and Technology, Inner Mongolia University, Hohhot, P. R. China

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Davide Sangalli
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Re: Weight of excitation

Post by Davide Sangalli » Thu Dec 19, 2019 3:18 pm

Dear Xiangtian Bu,
you should count 0.108x3

The total weight is not 1 because, in the output are reported only the weights of the most relevant transitions.
There is a default threshold at 5% of the total weight. You can lower the threshold via the variable "Weight_treshold"

Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre

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Daniele Varsano
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Re: Weight of excitation

Post by Daniele Varsano » Thu Dec 19, 2019 6:28 pm

Dear Xiangtian Bu,

the variable controlling the threshold of the transition printed in the output is "MinWeight" that will be substituted with "Weight_treshold" in the next release.
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale

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Re: Weight of excitation

Post by claudio » Fri Dec 20, 2019 9:36 am

Dear Xiangtian Bu,

probably the name Weight is not so correct, it should be better to call it "percentage contribution" to the exciton

Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
Freely download scientific books from: http://www.freescience.info

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