Error while running yambopy
Posted: Tue Jun 13, 2023 5:57 pm
Dear Experts
I succeeded with Yambo using YPP when attempting to plot the QP band structure but not with Yambopy. I'm getting the following error when I run Yambopy with the same database which is used for ypp. I attempted using a different compounds, but I ultimately encountered the same issue. However, I tested it with the sample datafiles from the git hub tutorials, and it worked well. I have no idea why every system I test here gives me the same issue. Please assist me in solving this.
valence bands:
slope: 1.0485322565414141
intercept: -0.5751880942862253
r_value: 0.9989934251638968
p_value: 0.0
std_err: 0.0009590458305241883
conduction bands:
slope: 0.941546671218113
intercept: 1.1078789343380597
r_value: 0.9910867631097893
p_value: 0.0
std_err: 0.0025091951541632886
direct dft gap: 0.0
direct qp gap: 0.0
♂scissor list (shift,c,v) [eV,adim,adim]: [0.0, 0.941546671218113, 1.0485322565414141]
404 kpoints expanded to 800
This interpolation is provided by the SKW interpolator implemented in Abipy
[[ 0. 0. 0. ]
[ 0. 0. 0.1 ]
[ 0. 0. 0.2 ]
...
[ 0.5 0.375 -0.19633202]
[ 0.5 0.375 -0.29633203]
[ 0.5 0.375 -0.39633203]]
[[ 0. 0. 0. ]
[ 0. 0. 0.1 ]
[ 0. 0. 0.2 ]
...
[ 0.5 0.375 -0.196332]
[ 0. 0. 0. ]
[ 0.5 0.375 -0.396332]]
Traceback (most recent call last):
File "C:\Users\marri\Desktop\CaTaO2N\ring_8_A2\chain_plot-qp.py", line 53, in <module>
ks_bs, qp_bs = ydb.interpolate(lat,path,what='QP+KS',lpratio=20)
File "C:\Users\pri\anaconda3\lib\site-packages\yambopy-0.2.0-py3.10.egg\yambopy\dbs\qpdb.py", line 246, in interpolate
raise ValueError("The QP database is not consistent with the lattice")
ValueError: The QP database is not consistent with the lattice
Thanks and regards
Priyanka
University of Modena and Reggio Emilia
Italy.
PS: I couldn't attach my files because they are too large.
I succeeded with Yambo using YPP when attempting to plot the QP band structure but not with Yambopy. I'm getting the following error when I run Yambopy with the same database which is used for ypp. I attempted using a different compounds, but I ultimately encountered the same issue. However, I tested it with the sample datafiles from the git hub tutorials, and it worked well. I have no idea why every system I test here gives me the same issue. Please assist me in solving this.
valence bands:
slope: 1.0485322565414141
intercept: -0.5751880942862253
r_value: 0.9989934251638968
p_value: 0.0
std_err: 0.0009590458305241883
conduction bands:
slope: 0.941546671218113
intercept: 1.1078789343380597
r_value: 0.9910867631097893
p_value: 0.0
std_err: 0.0025091951541632886
direct dft gap: 0.0
direct qp gap: 0.0
♂scissor list (shift,c,v) [eV,adim,adim]: [0.0, 0.941546671218113, 1.0485322565414141]
404 kpoints expanded to 800
This interpolation is provided by the SKW interpolator implemented in Abipy
[[ 0. 0. 0. ]
[ 0. 0. 0.1 ]
[ 0. 0. 0.2 ]
...
[ 0.5 0.375 -0.19633202]
[ 0.5 0.375 -0.29633203]
[ 0.5 0.375 -0.39633203]]
[[ 0. 0. 0. ]
[ 0. 0. 0.1 ]
[ 0. 0. 0.2 ]
...
[ 0.5 0.375 -0.196332]
[ 0. 0. 0. ]
[ 0.5 0.375 -0.396332]]
Traceback (most recent call last):
File "C:\Users\marri\Desktop\CaTaO2N\ring_8_A2\chain_plot-qp.py", line 53, in <module>
ks_bs, qp_bs = ydb.interpolate(lat,path,what='QP+KS',lpratio=20)
File "C:\Users\pri\anaconda3\lib\site-packages\yambopy-0.2.0-py3.10.egg\yambopy\dbs\qpdb.py", line 246, in interpolate
raise ValueError("The QP database is not consistent with the lattice")
ValueError: The QP database is not consistent with the lattice
Thanks and regards
Priyanka
University of Modena and Reggio Emilia
Italy.
PS: I couldn't attach my files because they are too large.