Dear all,
I try to plot exciton spatial distribution with xcrysden, but the plots of exciton spatial distribution is always in the middle of structure instead of the hole position. I don't know this plot is OK. If not, how can I solve the problem ?
Thanks for your kind helps.
The plot of exciton spatial distribution is always in the middle of structure ?
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
-
Luo Yan
- Posts: 31
- Joined: Fri Jun 18, 2021 10:10 am
- Location: Chengdu
The plot of exciton spatial distribution is always in the middle of structure ?
You do not have the required permissions to view the files attached to this post.
Luo Yan
Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China
Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China
-
Daniele Varsano
- Posts: 3824
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: The plot of exciton spatial distribution is always in the middle of structure ?
Dear Luo,
Please explain what you need to plot: 3d isosurface or wavefunction integrated in some direction? Please also post your ypp input file.
Best,
Daniele
Please explain what you need to plot: 3d isosurface or wavefunction integrated in some direction? Please also post your ypp input file.
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/
-
Luo Yan
- Posts: 31
- Joined: Fri Jun 18, 2021 10:10 am
- Location: Chengdu
Re: The plot of exciton spatial distribution is always in the middle of structure ?
Dear Daniele,
Thanks for your help once again !! I want to plot the in-plane exciton spatial distribution for a heterojunction, thus, the hole position was set in the center of Mo atoms in the lower layer. But the 2D plot of exciton spatial distribution is arranged in the middle of heterojunction. I have tried many times in different cases, the plots are always in the middle of the layered structure wherever hole position is. I don't known what's mean. Thank you !!!
Thanks for your help once again !! I want to plot the in-plane exciton spatial distribution for a heterojunction, thus, the hole position was set in the center of Mo atoms in the lower layer. But the 2D plot of exciton spatial distribution is arranged in the middle of heterojunction. I have tried many times in different cases, the plots are always in the middle of the layered structure wherever hole position is. I don't known what's mean. Thank you !!!
You do not have the required permissions to view the files attached to this post.
Luo Yan
Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China
Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China
-
Daniele Varsano
- Posts: 3824
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: The plot of exciton spatial distribution is always in the middle of structure ?
Dear Luo Yan,
In 2D plot the exciton wavefunction is averaged (integrated) along the z direction:
wf_plot(x,y)=\int_z |psi_Exc|^2 dz
for convention, the plane is set in the centre, but being integrated along z, it is irrelevant where the plane lies.
Best,
Daniele
In 2D plot the exciton wavefunction is averaged (integrated) along the z direction:
wf_plot(x,y)=\int_z |psi_Exc|^2 dz
for convention, the plane is set in the centre, but being integrated along z, it is irrelevant where the plane lies.
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/