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1

General Questions and Answers / Convergence problem of Heusler alloy

« on: August 12, 2010, 14:18 »

Dear colleagues

Is there anyone has done the spin-polarized transport calculation of Heusler alloy successfully?  I have tuned any parameter I know to converge this system, but always failed.  The INPUT file and OUTPUT file of parallel calculation are included.  Hope someone can help me.

Thanks for your help

2

General Questions and Answers / Error about runtime_parameters

« on: March 15, 2009, 14:03 »

I generate the input file using VNL(NanoLanguage Script) and My calculation stop abnormally as follows:

# Equivalent Bulk Calculation (Initial Density for TwoProbe)
# ----------------------------------------------------------------
Traceback (most recent call last):
  File "c:/docume~1/rhine/locals~1/temp/tmp6piqeg.nl", line 421, in ?
    runtime_parameters = runtime_parameters
ATKError: bad allocation
Terminated Abnormally




I have no idea about this error after checking my input file several times. How to resolve it???

The original input.py and output files are enclosed.

Thanks for all