QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: arlonne on December 11, 2017, 02:02
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Dear all,
I get an error in calculating photocurrent (ver. 2017.1). I will appreciate any suggestions. Thank you.
input.py:
"photocurrent = Photocurrent(
configuration=device_configuration,
energies=numpy.linspace(-0.5, 3.5, 81)*eV,
photon_energies=numpy.linspace(0.1, 3, 10)*eV,
kpoints=kpoints,
photon_polarization=[0+0j, 0+0j, 1+0j],
)"
Error message:
"
Traceback (most recent call last):
File "dev-NiO-110MA-2.py", line 1748, in <module>
photon_polarization=[0+0j, 0+0j, 1+0j],
File "zipdir/NL/Analysis/Photocurrent.py", line 173, in __init__
File "zipdir/NL/Analysis/Photocurrent.py", line 1197, in calculatePhotocurrent
File "zipdir/NL/ComputerScienceUtilities/ParallelTools/ParallelTools.py", line 395, in parallelTask
File "zipdir/NL/ComputerScienceUtilities/ParallelTools/StaticTaskScheduler.py", line 212, in run
File "zipdir/NL/ComputerScienceUtilities/ParallelTools/StaticTaskScheduler.py", line 269, in __runInParallelMode
File "zipdir/NL/Analysis/Photocurrent.py", line 1142, in func
File "zipdir/NL/Analysis/Photocurrent.py", line 1010, in getSpectralFunctions
File "zipdir/NL/Analysis/Photocurrent.py", line 816, in spectralFunction
File "zipdir/NL/Analysis/InelasticTransmissionSpectrum.py", line 4864, in __init__
File "build/lib/python2.7/site-packages/scipy/sparse/linalg/eigen/arpack/arpack.py", line 1487, in eigsh
File "build/lib/python2.7/site-packages/scipy/sparse/linalg/eigen/arpack/arpack.py", line 1288, in eigs
File "build/lib/python2.7/site-packages/scipy/sparse/linalg/eigen/arpack/arpack.py", line 747, in iterate
File "build/lib/python2.7/site-packages/scipy/sparse/linalg/eigen/arpack/arpack.py", line 367, in _raise_no_convergence
scipy.sparse.linalg.eigen.arpack.arpack.ArpackNoConvergence: ARPACK error -1: No convergence (15601 iterations, 3/4 eigenvectors converged)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 33
"
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Looks like a converge problem. I would first try to reproduce the error with the latest version available. ATK 2017.2. If the errror still occur, could you post the input file that generated the error, so that we can have a look?
Thanks,
Daniele.