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cell depiction
Date: 2017/04/12 05:31
Name: tom.h

Dear all

I used openmx viewer to see the NEGF-Graphene.dat file (in work directory) but it seems that the size of cell is too big( in y and x direction) that makes it a nano ribbon instead of graphene sheet. Can any one explain it?
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Re: cell depiction ( No.1 )
Date: 2017/04/12 20:17
Name: T. Ozaki


As you may know, a dat file for the NEGF calculations does not explicitly contain
the information of unit cell, while the information is implicitly provided from
the hks files. Thus, OpenMX Viewer cannot get the information from the dat file.
In this case, OpenMX Viewer simply takes the unit cell so that atoms in the original
cell can be well separated from the other copied cells, just like an isolated system.
That's why you see the large unit cell.



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