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
"
