Author Topic: mismatch in k-point sampling electrode to central region, error code  (Read 150 times)

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Offline sabyaphy12@gmail.com

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+------------------------------------------------------------------------------+
Traceback (most recent call last):
  File "/home/software/mn-porphyrine/fe2-mn2-fm-thermo1.py", line 618, in <module>
    device_configuration.setCalculator(calculator)
  File "zipdir/NL/CommonConcepts/Configurations/DeviceConfiguration.py", line 1310, in setCalculator
  File "zipdir/NL/Calculators/Interfaces/DeviceCalculatorInterface.py", line 116, in _upgrade
  File "zipdir/NL/Calculators/Interfaces/DeviceCalculatorInterface.py", line 217, in _checkElectrodeKpointSampling
NL.ComputerScienceUtilities.Exceptions.NLValueError: The k-point sampling of the electrode 0 does not match the sampling of the central region.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3
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"fe2-mn2-fm-thermo.log" 35L, 2262C         k

Offline Jess Wellendorff

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looks like error in k-point settings. Number of k-points (k_x,  k_y, k_z) must be identical in electrode calculator and device calculator.