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from __future__ import print_function
import sisl
import numpy as np
import matplotlib.pyplot as plt
%matplotlib inline
Create the input required for a full TranSiesta calculation. Here you should create your first system with these settings:
Please use the script tselecs.sh
to create the relevant input for TranSiesta.
Below you will find a skeleton code that only requires editing from your side.
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C = sisl.Atom(6)
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elec = sisl.Geometry(<fill-in coordinates>,
atom=C,
sc=<unit-cell size>)
elec.write('ELEC.fdf')
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device = elec.tile(3, axis=<semi-infinite direction>)
device.write('DEVICE.fdf')