Yambo Community Forum

Dear Daniele,
When calculating the optical properties at a finite temperature, I found that the command -X s cannot take effect. I think that it may come from the previous quasi-particle calculation problem, because there is no GW correction in the quasi-particle band gap including electron phonon coupling, and the output file seems to have the correction only caused by temperature. In the quasi-particle calculation, I used the command line yambo_ph -g n -p fan -c ep -V gen in the tutorial. The relevant input files and results are attached below.


Best,
Liu.

dear yambo user,
please I have a concern. In order to do luminescence calculations I am doing phonon calculations which crashes every time. here are the calculation steps that I did:
1- scf calculation
2- nscf calculation
3- reading the qpoints in the SAVE of the calculation
4- phonon calculation (with the qpoints obtained from yambo)
unfortunately this calculation crashes every time.

Here is the error obtained: task # 0
from initialize_grid_variables : error # 1
problems reading u

my input file for phonon calculation :
&inputph
verbosity = 'high'
tr2_ph = 1e-12
prefix = 'hBN'
fildvscf = 'hBN-dvscf'
fildyn = 'hBN.dyn'
electron_phonon = 'dvscf',
epsil = .false.
trans = .false.
ldisp = .false.
qplot = .true.
/
14
0.000000000 0.000000000 0.000000000 1
0.000000000 0.000000000 0.193648323 1
0.000000000 -0.192450061 0.000000000 1
0.000000000 -0.192450061 0.193648323 1
0.000000000 -0.384900123 0.000000000 1
0.000000000 -0.384900123 0.193648323 1
0.000000000 0.577350199 0.000000000 1
0.000000000 0.577350199 0.193648323 1
-0.166666672 -0.288675100 0.000000000 1
-0.166666672 -0.288675100 0.193648323 1
-0.166666672 -0.481125146 0.000000000 1
-0.166666672 -0.481125146 0.193648323 1
-0.333333343 -0.577350199 0.000000000 1
-0.333333343 -0.577350199 0.193648323 1

please help me

SAM
PhD student at University of Lome/Togo

Dear Sam,
did you try to follow these tutorials:

- https://www.yambo-code.eu/wiki/index.ph ... n_Coupling
- https://www.yambo-code.eu/wiki/index.ph ... placements
- https://www.yambo-code.eu/wiki/index.ph ... minescence

Best,
D.

Dear Davide,

Thank you very much for your answer. I tried this tutorial except that I had a problem with the bash ./rundvscf. But now it's good. However, I have a concern about the tutorials on calculating the lifespan of excitons which is located just after the calculation of luminescence: yambo -excph l command does not work for me

Dear Sam,

I think it should be:
>yambo_ph -excph

Please sign your post with your name and affiliation, it is a rule of the forum and you can do once for all by filling the signature in your profile.

Best,
Daniele

Dear Daniele,
Thanks you for your respons.

SAM
PhD student
University of Lome/Togo

Dear
I have a problem with the luminescence calculation. When I do the calculation I get the following output
But the calculation on the dispersion of excitons works

Found Lout with dimension: 576 x 576
L kind out: BAR
Found Lin with dimension: 576 x 576
L kind in: BAR
Use coupling convention from: PALEARI
[RD./SAVE//ndb.elph_gkkp_expanded]----------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ) : 19 144 19 144
Fragmentation : yes
[ELPH] Phonon modes : 12
[ELPH] Q points : 144 [avail]
[ELPH] K points : 144
[ELPH] El-PH bands : 1 16
[ELPH] Using the Q-grid : yes
[ELPH] Bare interaction : no
[ELPH] Debay-Waller : yes
- S/N 005530 ---------------------------------------------- v.05.02.00 r.22427 -

[ERROR] STOP signal received while in[04] Excitonic gkkp

[ERROR] Q-points do not match

SAM
PhD student
University of Lome/Togo

Dear SAM

are you following this tutorial?

https://www.yambo-code.eu/wiki/index.ph ... minescence

have you downloaded the Yambo version mentioned in the tutorial?

best
Claudio

Dear Claudio,

Thank you for answering me.

I'm actually following this tutorial. I did the dispersion calculation successfully and got the curves obtained. However the difficulty lies just after I execute the command: yambo_ph -excph o
the error I get: Says el-ph data is not found

SAM
PhD student at university of Lome

Ok we can continue the discussion here:

viewtopic.php?t=2634