Dear all,
By 'ypp -e a' command, one can create 'exc_weight_at_N' file containing reciprocal distribution of certain exciton state N. Just as follows:
# Electron-Hole pairs that contributes to Excitonic State 1 more than 5%
#
# K-point [iku] Weight
# 0.00000 0.00000 0.00000 0.06555
# 0.00000 0.08333 0.00000 0.41202
# 0.000000 0.166667 0.000000 0.449042
......
However, as noted in the file, it only include "Electron-Hole pairs that contributes to Excitonic State 1 more than 5%". So can I reduce or choose this threshold 5% by input or by modifying the source code?
Thanks a lot for any help~
e-h contribution threshold for reciprocal wavefunction
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
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- Posts: 18
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e-h contribution threshold for reciprocal wavefunction
Zeyu Jiang
Postdoc
Department of Physics, Applied Physics, and Astronomy
Rensselaer Polytechnic Institute
Troy, New York
Postdoc
Department of Physics, Applied Physics, and Astronomy
Rensselaer Polytechnic Institute
Troy, New York
- Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: e-h contribution threshold for reciprocal wavefunction
Dear Zeyu Jiang,
the input variable MinWeight controls the threshold.
The default is MinWeight=0.01 corresponding to a threshold of 5%, if you change this variable the threshold will be Minweight*5.
Best,
Daniele
the input variable MinWeight controls the threshold.
The default is MinWeight=0.01 corresponding to a threshold of 5%, if you change this variable the threshold will be Minweight*5.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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- Posts: 18
- Joined: Tue Dec 06, 2016 9:43 am
Re: e-h contribution threshold for reciprocal wavefunction
Thanks a lot for your answer, Dear Daniele.Daniele Varsano wrote:Dear Zeyu Jiang,
the input variable MinWeight controls the threshold.
The default is MinWeight=0.01 corresponding to a threshold of 5%, if you change this variable the threshold will be Minweight*5.
Best,
Daniele
By the way, the shown weight on certain k point is the summation of all its symmetry equivalent k points in the full BZ, is it?
Zeyu Jiang
Postdoc
Department of Physics, Applied Physics, and Astronomy
Rensselaer Polytechnic Institute
Troy, New York
Postdoc
Department of Physics, Applied Physics, and Astronomy
Rensselaer Polytechnic Institute
Troy, New York
- Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: e-h contribution threshold for reciprocal wavefunction
Yes it is, only k points in the IBZ are reported. Detailed weights for each transition, k_point and symmetry operation are reported just below. Note that the symmetry operation is indicated by an index. The corresponding symmetry operation matrix is reported in each of the yambo report files.By the way, the shown weight on certain k point is the summation of all its symmetry equivalent k points in the full BZ, is it?
Note also that degenerate excitons are grouped, so that the weight is equal to the degeneracy. The threshold for considering exciton degenerate can be controlled by input.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/