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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 areax 0 0bx by 00 0 czIn 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) asax 0 0bx by 00 0 czthe program gives me an error saying "some atomic positions overlap in the transport direction.
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 Re: transport direction for thin film ( No.1 ) Date: 2018/06/11 19:25 Name: Prashant Hi,Does anyone have an idea how to solve the problem?Thanks in advance.Prashant Re: transport direction for thin film ( No.2 ) Date: 2018/06/11 22:51 Name: T. Ozaki Dear Prashant, Does your unit cell for the lead have enough thickness to ensure the conditions described in the manual (http://www.openmx-square.org/openmx_man3.8/node116.html) as?1. The localized basis orbitals $\phi$ in the region $C_0$ overlap with those in the regions $L_0$ and $R_0$, but do not overlap with those in the regions $L_1$ and $R_1$.2. The localized basis orbitals $\phi$ in the $L_i$ ($R_i$) region has no overlap with basis orbitals in the cells beyond the nearest neighboring cells $L_{i-1}$ ($R_{i-1}$) and $L_{i+1}$ ($R_{i+1}$).Regards, TO Re: transport direction for thin film ( No.3 ) Date: 2018/09/11 18:06 Name: Prashant  Dear TO,Ya, the unit cell for the lead have enough thickness + vacuum of ~20 \AA. Still I get the same error.Here is the input section for "Lead-Cu.dat"NEGF.output_hks onNEGF.filename.hks lead-copper.hksAtoms.Number 22Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AUAtoms.UnitVectors.Unit Ang # Ang|AUPrashant Re: transport direction for thin film ( No.4 ) Date: 2018/09/14 12:57 Name: Prashant  Any comment about the error is appreciated. adidas originals superstar wikipedia ( No.5 ) Date: 2019/01/11 13:45 Name: adidas originals superstar wikipedia  References: https://www.abridespins.com/actus.asp?UID=9949&cname=adidas%20originals%20superstar%20wikipedia Outstanding post but I was wanting to know if you could write a litte more on this topic? I'd be very grateful if you could elaborate a little bit further. Many thanks!

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