In [1]:

    

%matplotlib notebook


    

In [2]:

    

from pyeels import *
from pyeels.atom import Oxygen, Zinc
from pyeels.tightbinding import WursiteSP3

import hyperspy.api as hspy
import matplotlib.pyplot as plt
import numpy as np


    

    




WARNING:hyperspy.api:The traitsui GUI elements are not available, probably because the hyperspy_gui_traitui package is not installed.

In [3]:

    

ZnO = Crystal(lattice = np.array([
        [ np.sqrt(3)/2, -0.5, 0.0],
        [ 0.0, 1.0,  0.0],
        [ 0.0, 0.0, 1.65]])*3.28)

ZnO.add_atom(Oxygen([0,0,0]))
ZnO.add_atom(Oxygen([2/3, 1/3, 1/2]))
ZnO.add_atom(Zinc([2/3, 1/3, 1/8]))
ZnO.add_atom(Zinc([0.0, 0.0, 5/8]))


    

    
Out[3]:





'Placed atom at [ 0.     0.     0.625]'

In [4]:

    

ZnO.spacegroup


    

    
Out[4]:





'P6_3mc (186)'

In [5]:

    

# Tight Binding Model
ZnO_tb = WursiteSP3(ZnO)

Vss   = -6.043
Vxx   =  7.157
Vxy   = 10.578
Vsapc =  4.703
Vpasc =  8.634

ZnO_tb.set_hopping_parameters(Vss, Vxx, Vxy, Vsapc, Vpasc)


    

In [59]:

    

ZnO_tb.bandstructure(bands=(7,9), ylim=(None,None),color="black")
plt.axhline(1.65)
plt.show()


    

In [60]:

    

ZnO_tb.setGrid(mesh=45)
ZnO_tb.calculate(eig_vectors=False)


    

In [61]:

    

len(ZnO.brillouinZone.bands)


    

    
Out[61]:





16

In [44]:

    

eels = EELS(ZnO)

eels.setMeta(name="Parabolic multithread test", authors="Sindre R. Bilden", title="Test title", notes="First run with parabolic")

eels.setDiffractionZone()


    

In [45]:

    

s = eels.multiCalculateScatteringCrossSection(energyBins=np.linspace(2,6,80),bands=(5,9),fermiEnergy=1.65,temperature=0)


    

    




WARNING:hyperspy.signal:<Signal1D, title: Test title, dimensions: (45, 45, 45|80)> data is replaced by its optimized copy

In [56]:

    

s.plot()


    

    






 
 










    















    












    















    












    




/home/sindrerb/anaconda3/envs/hySpy2/lib/python3.6/site-packages/matplotlib/cbook/deprecation.py:106: MatplotlibDeprecationWarning: Adding an axes using the same arguments as a previous axes currently reuses the earlier instance.  In a future version, a new instance will always be created and returned.  Meanwhile, this warning can be suppressed, and the future behavior ensured, by passing a unique label to each axes instance.
  warnings.warn(message, mplDeprecation, stacklevel=1)
/home/sindrerb/anaconda3/envs/hySpy2/lib/python3.6/site-packages/matplotlib/axes/_base.py:3239: UserWarning: Attempting to set identical bottom==top results
in singular transformations; automatically expanding.
bottom=0.0, top=0.0
  'bottom=%s, top=%s') % (bottom, top))
/home/sindrerb/anaconda3/envs/hySpy2/lib/python3.6/site-packages/matplotlib/axes/_base.py:3239: UserWarning: Attempting to set identical bottom==top results
in singular transformations; automatically expanding.
bottom=0.0, top=0.0
  'bottom=%s, top=%s') % (bottom, top))

In [41]:

    

plt.savefig("../Figures/ZnO_test_wave.png")


    

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