a excitons real-space distribute of 1D z-direction nanoribbo

[hbshu]

Dear all:
I want to get a excitons real-space distribute of 1D z-direction nanoribbon,
I have computed the second exciton by 'ypp -e w'. inputfile is
__ __ _ __ __ ____ U ___ u
2 # \ \ / / U /"\ U u |" \/ "| u U | __") u \/"_ \/
3 # \ V / \/ _ \/ \| |\/| |/ \| _ \/ | | | |
4 # U_|"|_u / ___ \ | | | | | |_) | .-,_| |_| |
5 # |_| /_/ \_\ |_| |_| |____/ \_)-\___/
6 # .-,//|(_ \\ >> <<,-,,-. _|| \\_ \\
7 # \_) (__) (__) (__) (./ \.) (__) (__) (__)
8 #
9 # GPL Version 3.3.0 Revision 1887
10 # http://www.yambo-code.org
11 #
12 wavefunction # [R] Wavefunction
13 excitons # [R] Excitons
14 Format= "x" # Output format [(c)ube/(g)nuplot/(x)crysden]
15 Direction= "3" # [rlu] [1/2/3] for 1d or [12/13/23] for 2d [123] for 3D
16 FFTGvecs= 55911 RL # [FFT] Plane-waves
17 States= "2-2" # Index of the BS state(s)
18 Degen_Step= 0.0100 eV # Maximum energy separation of two degenerate states
19 % Cells
20 1 | 1 | 3 | # Number of cell repetitions (even or 1)
21 %
22 % Hole
23 0.0 | 0.0 | 0.0 | # [cc] Hole position in unit cell
24 %
........................................................................................................................
I don't known if inputfile is right. how to decide the Hole position ? have a good method to .......?
get a outfile 'o.exc_1d_2' ,
......# ||a1 [A]
42 #
43 -5.30117 0.02992
44 -5.08912 0.01722
45 -4.877077 0.184786
46 -4.665030 0.345905
47 -4.45298 0.08721
48 -4.24094 0.01377
49 -4.0289 0.0079
50 -3.81684 0.06281
51 -3.604796 0.113636
52 -3.39275 0.03544
53 -3.1807 0.0094
54 -2.96866 0.01826
55 -2.75661 0.09057
.................................................................................................
next how to do? i don't known.................
can tell me the main steps? i will very grateful to you
thanks your reply
...........................................
Physics drpartment of south-east university in china

[Daniele Varsano]

Dear Hbshu,
if you want a 1d plot, I would use a (g)nuplot format, it looks anyway that yambo switched in that format automatically.
YOu have the z points in the first column and the value of the exc wavefunction in the second column so you can easily plot
with gnuplot with the command:
> p "o.exc_1d_2" w l

There is not a rule to choose the position of the hole, I would put it in a position where the charge of the hole, ie the occupied orbital
participating to the excitation (you can look at the weight by ypp -e a) is relevant, and possibly in a point that reflect some symmetry of the system.

Best,

Daniele

[hbshu]

Dear Daniele:
thanks!