Temperature-dependency and temperature_final.py script

mgrddb, anaddb, cut3d, electron-phonon coupling,...

Moderators: mverstra, aromero

Post Reply
MasoudMS
Posts: 4
Joined: Sun Jun 02, 2019 3:51 pm

Temperature-dependency and temperature_final.py script

Post by MasoudMS » Wed Jan 01, 2020 10:31 am

Hi ABINIT friends,
I am trying the temperature-dependency of the bandgap of the carbon in the "tdeps_1" tutorial. When using the default "ngkpt 2 2 2", the temperature_final.py script works well but by changing the "ngkpt 2 2 2" to "4 4 4" the script has an error. Indeed, with "2 2 2" value there are 8 kpts and with "4 4 4" value there are 36 kpts and when running the script the following error arises:
"Enter the name of the unperturbed EIG.nc file at Gamma
Traceback (most recent call last):
File "./temperature_final.py", line 464, in <module>
sys.exit(main())
File "./temperature_final.py", line 223, in main
if N.allclose(eig0.EIG[ispin,ikpt,iband+1], eig0.EIG[ispin,ikpt,iband]):
IndexError: index 36 is out of bounds for axis 1 with size 36"

Is it a bug? How do I solve this problem?

Thanks

Post Reply