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QuantumATK => General Questions and Answers => Topic started by: arlonne on December 11, 2017, 02:02

Title: ARPACK error in photocurrent
Post by: arlonne on December 11, 2017, 02:02
Dear all,

I get an error in calculating photocurrent (ver. 2017.1). I will appreciate any suggestions.  Thank you.

   "photocurrent = Photocurrent(
    energies=numpy.linspace(-0.5, 3.5, 81)*eV,
    photon_energies=numpy.linspace(0.1, 3, 10)*eV,
    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
Title: Re: ARPACK error in photocurrent
Post by: Daniele Stradi on December 11, 2017, 08:47
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?