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General Questions and Answers / ATKError: bad allocation
« on: April 24, 2009, 08:35 »
I generate the input file using VNL and the calculation can't finish normally.
Traceback (most recent call last):
File "graphene-zigzag-water.py", line 445, in ?
runtime_parameters = runtime_parameters
ATKError: bad allocation
I found there's some suggestions posted in the forum. So I disabled the equivalent bulk calculation, changed the number of k-points in z-axis from 500 to 100, and tried to calculate again. But the error seems the same. Should I reduced the number of k-points again or my error belongs to another case?
Another change in the second calculation is the basis set is SZP instead of DZP.
Traceback (most recent call last):
File "graphene-zigzag-water.py", line 445, in ?
runtime_parameters = runtime_parameters
ATKError: bad allocation
I found there's some suggestions posted in the forum. So I disabled the equivalent bulk calculation, changed the number of k-points in z-axis from 500 to 100, and tried to calculate again. But the error seems the same. Should I reduced the number of k-points again or my error belongs to another case?
Another change in the second calculation is the basis set is SZP instead of DZP.