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The exact meaning of the natn array
Date: 2012/06/29 23:30
Name: Konstantin Khromov   <>

Dear all,

What is the exact meaning of the natn array? Judging by its short definition in openmx_common.h I expected it to be number of an atom listed in an input file. But inspecting the values of this array for the file Lead-Graphene.dat (an example supplied with openmx3.6) I found that, for example, natn[1][1] through natn[1][8] have the same value - 1. So, obviously, natn[i][j] is not exactly the number of an atom which is neighbour j of the atom i. What is it then?

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Re: The exact meaning of the natn array ( No.1 )
Date: 2012/07/21 09:40
Name: T.Ozaki


In natn[i][j], i and j are a global and local indexes, respectively,
where j corresponds to neighboring atoms for atom i, and 'neighboring'
is defined by overlap of basis functions on atoms i and j.
Then, natn gives us the global index for atom indexed by j.



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