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why Uele is zero in NEGF (step2)?
Date: 2011/07/06 22:53
Name: arlonne   <lilonghua@fjirsm.ac.cn>

When I performing NEGF calculation (the step 2), I found that "ele = 0.000000000000 dUele = 1.000000000000" in every SCF!! So it seems it can't be coverged. why?
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Re: why Uele is zero in NEGF (step2)? ( No.1 )
Date: 2011/07/10 10:07
Name: T.Ozaki

Hi,

In the NEGF calculation, the Uele is never calculated.
So what you saw is normal. The convergence criterion is
applied to NormRD instead.

Regards,

TO
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Re: why Uele is zero in NEGF (step2)? ( No.2 )
Date: 2011/07/12 15:21
Name: arlonne  <lilonghua@fjirsm.ac.cn>

Thanks, Dr. Ozaki
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