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General Questions and Answers / ATKError: bad allocation during spin-polarized transport calculation

« on: August 5, 2010, 14:25 »

when I do spin-polarized transport calculation，my calculation stops abnormally as follows:

# Equivalent Bulk Calculation (Initial Density for TwoProbe)
# ----------------------------------------------------------------
Traceback (most recent call last):
 

    runtime_parameters = runtime_parameters
ATKError: bad allocation
Terminated Abnormally




I  lower the number of kpoints after checking my input file several times. the results are the same.
The original xu.py is enclosed.

Thanks for all