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transport direction for thin film
Date: 2018/04/24 15:28
Name: Prashant

Dear OpenMX Users,

I am working on metallic thin films. I am investigating transport properties of a thin film using OpenMX. The system is two-dimensional with 4nm thickness in the z direction. For this system my lattice vectors are

ax 0 0
bx by 0
0 0 cz

In this system the electrons transport is along a or b direction. Please let me know how to set the lattice vectors for lead and NEGF calculations. If I provide the lattice parameters (for lead calculations) as


ax 0 0
bx by 0
0 0 cz

the program gives me an error saying "some atomic positions overlap in the transport direction.
e
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