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Enquiry with Band structure Date: 2011/08/16 01:38 Name: Dimpy Sharma   <nano.dimpy@gmail.com> Dear OpenMX developers, I successfully calculated the band structure for silicon nano wire using OpenMX,but while plotting the band structure using xmgrace,the x axis starts from 0 to certain number,(which is different than what being used in the input file in the <Band.Kpath,as for example <Band.kpath 50 0.0 0.0 0.0 0.5 0.0 0.0 g X Band.kpath> I presumed that it there is a conversion factor being used ,as for example 0.5 (2*3.14)/a where a is lattice constant,but while doing so also,the numbers given in the x-axis are not matching with the number being calculated using conversion factor for K,can anyone please tell me what is happen so? Regards Dimpy

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Re: Enquiry with Band structure ( No.1 ) Date: 2011/08/26 17:28 Name: T.Ozaki Hi, > I presumed that it there is a conversion factor being used, > as for example 0.5 (2*3.14)/a where a is lattice constant You guess is right if the unit is considered in atomic unit. Could you check it again with this in mind? Regards, TO

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