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negf
Date: 2017/05/01 04:39
Name: Asad

Dear all
I am new to openmx and i want to know that if it is necessary to include some repetition of electrode in C0 like ATK(Atomistix ToolKit) in Electric transport calculations.
thanks
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Re: negf ( No.1 )
Date: 2017/05/04 04:55
Name: Raj

Hi
I have the same question.
thanks
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Re: negf ( No.2 )
Date: 2017/05/06 01:27
Name: Artem Pulkin

You do include leads' replicas via LeftLeadAtoms and RightLeadAtoms sections, both should resemble your leads. Otherwise you are free to choose any geometry in Atoms.SpeciesAndCoordinates.
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Re: negf ( No.3 )
Date: 2017/05/06 14:22
Name: Asad

Dear sir

Is it necessary to include replica of lead in LeftLeadAtoms or RightLeadAtoms? if so , how many replicas ?
thanks
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Re: negf ( No.4 )
Date: 2017/05/07 15:49
Name: lzotti

It probably depends on your system. See Phys. Rev. B 95, 125438 (2017)
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Re: negf ( No.5 )
Date: 2017/05/09 03:05
Name: Artem Pulkin

"Is it necessary to include replica of lead in LeftLeadAtoms or RightLeadAtoms? if so , how many replicas ?
thanks"

No. (This depends on what you mean by a "lead")
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