Dear all,
I am using yambo 5.0.2 database and files and complied yambopy accordingly.
While trying to plot the excitonic weights along the band structure, I found the following error while running plot-excitondb.py:
=======================YamboLatticeDB=======================
lattice:
5.67584789 0.00000000 0.00000000
-2.83792395 4.91542846 0.00000000
0.00000000 0.00000000 37.98349510
atom positions:
7 0.00000000 0.00000000 -0.01142852
51 0.66666667 0.33333334 0.04476185
Ground state energy: 2.894271
Intensity: 0.025703
1st-excited state energy: 2.917207
Intensity: 0.024973
Traceback (most recent call last):
File "plot-excitondb.py", line 44, in <module>
exc_bands = yexc.get_exciton_bs(save,path,states,size=1)
File "/opt/anaconda2/envs/yambopy/lib/python3.7/site-packages/yambopy-0.1-py3.7.egg/yambopy/dbs/excitondb.py", line 425, in get_exciton_bs
bands_kpoints, energies, weights = self.exciton_bs(energies_db, path.kpoints, excitons, debug)
File "/opt/anaconda2/envs/yambopy/lib/python3.7/site-packages/yambopy-0.1-py3.7.egg/yambopy/dbs/excitondb.py", line 287, in exciton_bs
weights = self.get_exciton_weights(excitons)
File "/opt/anaconda2/envs/yambopy/lib/python3.7/site-packages/yambopy-0.1-py3.7.egg/yambopy/dbs/excitondb.py", line 307, in get_exciton_weights
k,c,v = kcv-1
ValueError: too many values to unpack (expected 3)
Can't recognize what could it be due to... I noticed that this new version do not generate file ndb.BS_diago_Q01. While trying to debug, I found that this following portion of the code although do not seems to have problem:
# Exciton database read from db file
if os.path.isfile('bse/yambo/ndb.BS_diago_Q01'):
yexc = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q01',folder='bse/yambo')
if os.path.isfile('bse/yambo/ndb.BS_diago_Q1'):
yexc = YamboExcitonDB.from_db_file(lat,filename='ndb.BS_diago_Q1',folder='bse/yambo')
print("Ground state energy: %lf" % yexc.eigenvalues[0].real )
print("Intensity: %lf" % (yexc.get_intensities()[0].real+yexc.get_intensities()[1].real) )
print("1st-excited state energy: %lf" % yexc.eigenvalues[2].real )
print("Intensity: %lf" % (yexc.get_intensities()[2].real+yexc.get_intensities()[3].real) )
# List of states to be merged
states = [17,17]
Regards,
Sitangshu
Value error raise
Moderators: palful, amolina, mbonacci
-
- Posts: 175
- Joined: Thu Jan 05, 2017 8:08 am
Value error raise
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
- palful
- Posts: 60
- Joined: Tue Jan 26, 2016 11:23 am
- Location: Modena and Milan
Re: Value error raise
Dear Sitangshu,
Is it possible that you have an outdated version of yambopy, which has not been updated to yambo version 5+?
Try to do git pull the yambopy repository: it should download the upgrades. Then just reinstall yambopy.
Let us know it it worked.
Cheers,
Fulvio
Is it possible that you have an outdated version of yambopy, which has not been updated to yambo version 5+?
Try to do git pull the yambopy repository: it should download the upgrades. Then just reinstall yambopy.
Let us know it it worked.
Cheers,
Fulvio
Dr. Fulvio Paleari
S3-CNR Institute of Nanoscience and MaX Center
Modena, Italy
S3-CNR Institute of Nanoscience and MaX Center
Modena, Italy
-
- Posts: 175
- Joined: Thu Jan 05, 2017 8:08 am
Re: Value error raise
Hi Fulvio,
Many thanks for reply. Problem solved!
Regards
Sitangshu
Many thanks for reply. Problem solved!
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/
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/