jobstring issue in yambopy

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sitangshu
Posts: 175
Joined: Thu Jan 05, 2017 8:08 am

jobstring issue in yambopy

Post by sitangshu » Sun Jun 13, 2021 4:54 pm

Dear all,

The latest version yambo 5.0.2 produces jobstrings (in excitonic weights) like o-SAVE.exc_qpt1_weights_at_1. This is different compared to the older version where "..qpt1.." was not there. Due to this, the following error is encountered when plot_excitons.py is run:

**************************************
.
.
.
Preparing JSON file. Calling ypp ...
o-output.eps_q1_diago_bse


____ ____ ___ .___ ___. .______ ______
\ \ / / / \ | \/ | | _ \ / __ \
\ \/ / / ^ \ | \ / | | |_) | | | | |
\_ _/ / /_\ \ | |\/| | | _ < | | | |
| | / _____ \ | | | | | |_) | | `--" |
|__| /__/ \__\ |__| |__| |______/ \______/



<---> [01] MPI/OPENMP structure, Files & I/O Directories
<---> [02] Y(ambo) P(ost)/(re) P(rocessor)
<---> [03] Core DB
<---> :: Electrons : 20.00000
<---> :: Temperature : 0.000000 [eV]
<---> :: Lattice factors : 5.67585 4.91543 37.98349 [a.u.]
<---> :: K points : 19
<---> :: Bands : 200
<---> :: Symmetries : 12
<---> :: RL vectors : 102319
<---> [04] K-point grid
<---> :: Q-points (IBZ): 19
<---> :: X K-points (IBZ): 19
<---> [05] CORE Variables Setup
<---> [05.01] Unit cells
<---> [05.02] Symmetries
<---> [05.03] Reciprocal space
<---> [05.04] K-grid lattice
<---> Grid dimensions : 12 12
<---> [05.05] Double K-grid
<---> [05.06] Energies & Occupations
<---> [06] Excitonic Properties @ Q-index #1
<---> Sorting energies
<---> [WARNING] 22 excitonic states added to the USER selection to preserve degeneracy
<---> 23 excitonic states selected
<---> [07] Amplitude and weights
<---> Processing 23 states
<---> State 1 Merged with states 1 -> 23
<---> State 2 Merged with states 1 -> 23
<---> State 3 Merged with states 1 -> 23
<---> State 4 Merged with states 1 -> 23
<---> State 5 Merged with states 1 -> 23
<---> State 6 Merged with states 1 -> 23
<---> State 7 Merged with states 1 -> 23
<---> State 8 Merged with states 1 -> 23
<---> State 9 Merged with states 1 -> 23
<---> State 10 Merged with states 1 -> 23
<---> State 11 Merged with states 1 -> 23
<---> State 12 Merged with states 1 -> 23
<---> State 13 Merged with states 1 -> 23
<---> State 14 Merged with states 1 -> 23
<---> State 15 Merged with states 1 -> 23
<---> State 16 Merged with states 1 -> 23
<---> State 17 Merged with states 1 -> 23
<---> State 18 Merged with states 1 -> 23
<---> State 19 Merged with states 1 -> 23
<---> State 20 Merged with states 1 -> 23
<---> State 21 Merged with states 1 -> 23
<---> State 22 Merged with states 1 -> 23
<---> State 23 Merged with states 1 -> 23
<---> [08] Timing Overview
<---> [09] Game Over & Game summary
Traceback (most recent call last):
File "plot_excitons.py", line 59, in <module>
a.get_wavefunctions(Degen_Step=exc_degen,repx=range(-1,2),repy=range(-1,2),repz=range(1))
File "/Library/Python/2.7/site-packages/yambopy/bse/bse_absorption.py", line 218, in get_wavefunctions
ew = YamboExcitonWeight(filename,save=self.save,path=self.path)
File "/Library/Python/2.7/site-packages/yambopy/bse/excitonweight.py", line 21, in __init__
self.excitons = np.loadtxt(filename)
File "/System/Library/Frameworks/Python.framework/Versions/2.7/Extras/lib/python/numpy/lib/npyio.py", line 729, in loadtxt
fh = iter(open(fname, 'U'))
IOError: [Errno 2] No such file or directory: 'database/o-SAVE.exc_weights_at_7'

**************************************************************

Where I should make change, so that this new string is acceptable by the code?

Regards
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

sitangshu
Posts: 175
Joined: Thu Jan 05, 2017 8:08 am

Re: jobstring issue in yambopy

Post by sitangshu » Sun Jun 13, 2021 8:25 pm

I think, I got this... this was easy.

Regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

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