Dear SIESTA developers and users, I recently read Papior et al. 's article on Phys. Chem. Chem. Phys. entitled "Manipulating the voltage drop in graphene nanojunctions using a gate potential (DOI: 10.1039/C5CP04613K)". I am very interested in the method of adding gate voltage to a system in this article and try to learn how to use it. However, I have encountered some difficulties in the process, and I'm really looking forward to some help.
1. When I use the square (Bounded plane) option in Gate, I need to set the starting point of the square and two spanning vectors. As shown below (copied from the SIESTA 4.1-b4 manual). %block Geometry.Hartree square 1. eV # The lifting potential on the geometry gauss 1. 2. Ang # the std. and the cut-off length 1.0 1.0 1.0 Ang # The starting point of the square 2.0 0.5 0.2 Ang # The first spanning vector 0.0 2.5 0.2 Ang # The second spanning vector %endblock Geometry.Hartree But we all know that two points define a vector, so do the coordinates that define the spanning vector in the example above represent the end point of the vector? If so, what is the starting point of this spanning vector? Is the spanning vector starting at the origin (0 0 0) or at the starting point of the square (1.0 1.0 1.0) defined in the example above? I have the same question about plane (Infinite plane, a vector) and Box (three vectors) in Gate. 2. Whether a shorter vacuum layer in the direction of adding Gate makes self-consistency difficult to converge. How to determine the appropriate length of vacuum layer? I'm really looking forward to some help. Thank you very much! Wei | | 肖威 | | xiaowei951...@163.com |
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