QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sabyaphy12@gmail.com on January 24, 2021, 15:38

Title: mismatch in k-point sampling electrode to central region, error code
Post by: sabyaphy12@gmail.com on January 24, 2021, 15:38

+------------------------------------------------------------------------------+
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
~
~
~
~
~
"fe2-mn2-fm-thermo.log" 35L, 2262C         k

Title: Re: mismatch in k-point sampling electrode to central region, error code
Post by: Jess Wellendorff on January 28, 2021, 10:00

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.