This tutorial covers the basic aspects that are necessary to start using KITE. You will learn about the different steps in KITE's workflow and how to tweak the different parameters.

The tutorial is structured as follows:

  1. Learn about KITE's workflow
  2. Build a tight-binding model using pb.Lattice
  3. How to specify the settings for a calculation
  4. How to calculate the different target-functions
  5. Post-process the results with KITE-tools
  6. Adding disorder or magnetic field to the tight-binding model
  7. How to edit the HDF5-file
  8. Optimize the settings for various calculations

More examples

In the section Examples, some applications to different structures are given, including the caluclation. More examples can be found in the KITE-repository under kite/examples.

First calculation with KITE

Let us do a simple first calculation with KITE. (Do not worry about the details, these will be covered later.)

Tip

Run this example from the kite/-folder to have acces to KITE's python package.

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import kite
import numpy as np
import matplotlib.pyplot as plt 
from pybinding.repository import graphene
from os import system as terminal

conf = kite.Configuration(divisions=[4, 4], length=[512, 512], boundaries=["periodic", "periodic"])
calc = kite.Calculation(conf)
calc.dos(num_points=4000, num_moments=512, num_random=2, num_disorder=1)
kite.config_system(graphene.monolayer(), conf, calc, filename="first_calculation.h5")

terminal("build/KITEx first_calculation.h5")
terminal("tools/build/KITE-tools first_calculation.h5")

dos = np.loadtxt("dos.dat")
plt.plot(dos[:, 0], dos[:, 1])
plt.xlabel("Energy (eV)")
plt.ylabel("Density of States (a.u)")
plt.show()

The result from your first KITE calculation: the density of states for graphene.