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# Sphinx build info version 1 | ||
# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done. | ||
config: bbb46bcc16cfe3131c0a094bc7b914a0 | ||
config: aea0b65a1ad033aad36b6b9855be25ff | ||
tags: 645f666f9bcd5a90fca523b33c5a78b7 |
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docs/_downloads/bc82bea3a5dd7bdba60b65220891d9e5/examples_python.zip
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docs/_downloads/cc4da0ee3820da1d1048c855e1a3d8c1/plot_2d_bands.ipynb
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{ | ||
"cells": [ | ||
{ | ||
"cell_type": "markdown", | ||
"metadata": {}, | ||
"source": [ | ||
"# Plotting 2D band structure {#ref_plotting_2d_bands}\r\n\r\nPlotting 2D band structure example.\r\n\r\nFirst, specify the data directory where the band structure data is\r\nlocated.\r\n\r\n``` {caption=\"Downloading example\"}\r\ndata_dir = pyprocar.download_example(save_dir='', \r\n material='graphene',\r\n code='vasp', \r\n spin_calc_type='non-spin-polarized',\r\n calc_type='2d_bands')\r\n```\r\n" | ||
] | ||
}, | ||
{ | ||
"cell_type": "markdown", | ||
"metadata": {}, | ||
"source": [ | ||
"importing pyprocar and specifying local data_dir\r\n" | ||
] | ||
}, | ||
{ | ||
"cell_type": "code", | ||
"execution_count": null, | ||
"metadata": { | ||
"collapsed": false | ||
}, | ||
"outputs": [], | ||
"source": [ | ||
"import os\nimport pyprocar\n\ndata_dir = f\"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}graphene{os.sep}vasp{os.sep}non-spin-polarized{os.sep}2d_bands\"" | ||
] | ||
}, | ||
{ | ||
"cell_type": "markdown", | ||
"metadata": {}, | ||
"source": [ | ||
"# Plain mode\r\n" | ||
] | ||
}, | ||
{ | ||
"cell_type": "code", | ||
"execution_count": null, | ||
"metadata": { | ||
"collapsed": false | ||
}, | ||
"outputs": [], | ||
"source": [ | ||
"spins=[0]\nhandler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,apply_symmetry=False)\nhandler.plot_band_structure(mode='plain',\n add_fermi_plane=True,\n bands=[3,4],\n fermi_plane_size=4,\n energy_lim=[-2.5,0.8],\n extended_zone_directions=[[1,0,0],[0,1,0],[-1,0,0],[0,-1,0],[1,-1,0],[-1,1,0],[-1,-1,0],[[1,1,0]]],\n spins=spins)" | ||
] | ||
}, | ||
{ | ||
"cell_type": "markdown", | ||
"metadata": {}, | ||
"source": [ | ||
"# Parametric mode\r\n" | ||
] | ||
}, | ||
{ | ||
"cell_type": "code", | ||
"execution_count": null, | ||
"metadata": { | ||
"collapsed": false | ||
}, | ||
"outputs": [], | ||
"source": [ | ||
"atoms=[0,1]\norbitals=[1,2,3]\nspins=[0]\nhandler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,apply_symmetry=False)\nhandler.plot_band_structure(mode='parametric',\n atoms=atoms,\n orbitals=orbitals,\n spins=spins)" | ||
] | ||
}, | ||
{ | ||
"cell_type": "markdown", | ||
"metadata": {}, | ||
"source": [ | ||
"# Property Projection mode\r\n" | ||
] | ||
}, | ||
{ | ||
"cell_type": "code", | ||
"execution_count": null, | ||
"metadata": { | ||
"collapsed": false | ||
}, | ||
"outputs": [], | ||
"source": [ | ||
"handler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,apply_symmetry=False)\nhandler.plot_band_structure(mode='property_projection',\n property_name='band_velocity',\n bands=[3,4],\n fermi_plane_size=4,\n scalar_bar_position_x=0.3,\n energy_lim=[-2.5,0.8],\n scalar_bar_title=r'Band Velocity ($\\frac{m}{s}$)',\n add_fermi_plane=True,)" | ||
] | ||
}, | ||
{ | ||
"cell_type": "markdown", | ||
"metadata": {}, | ||
"source": [ | ||
"# Spin Texture mode\r\n" | ||
] | ||
}, | ||
{ | ||
"cell_type": "code", | ||
"execution_count": null, | ||
"metadata": { | ||
"collapsed": false | ||
}, | ||
"outputs": [], | ||
"source": [ | ||
"data_dir = os.path.join(pyprocar.utils.ROOT,'data','examples','BiSb_monolayer','vasp','non-colinear','fermi')\n\n\natoms=[0]\norbitals=[4,5,6,7,8]\nhandler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,apply_symmetry=False)\nhandler.plot_band_structure(mode='spin_texture',\n spin_texture=True,\n atoms=atoms,\n orbitals=orbitals,\n add_fermi_plane=True,\n fermi_plane_size=2,\n energy_lim=[-2,2],\n fermi_text_position=[0,0.5,0],\n scalar_bar_position_x=0.3,\n\n clip_brillouin_zone_factor=1,\n surface_clim=[-0.5,0.5])" | ||
] | ||
} | ||
], | ||
"metadata": { | ||
"kernelspec": { | ||
"display_name": "Python 3", | ||
"language": "python", | ||
"name": "python3" | ||
}, | ||
"language_info": { | ||
"codemirror_mode": { | ||
"name": "ipython", | ||
"version": 3 | ||
}, | ||
"file_extension": ".py", | ||
"mimetype": "text/x-python", | ||
"name": "python", | ||
"nbconvert_exporter": "python", | ||
"pygments_lexer": "ipython3", | ||
"version": "3.8.17" | ||
} | ||
}, | ||
"nbformat": 4, | ||
"nbformat_minor": 0 | ||
} |
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docs/_downloads/fb15cc3f1cf9cfdc4c42fd1b26bacdef/plot_2d_bands.py
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""" | ||
.. _ref_plotting_2d_bands: | ||
Plotting 2D band structure | ||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | ||
Plotting 2D band structure example. | ||
First, specify the data directory where the band structure data is located. | ||
.. code-block:: | ||
:caption: Downloading example | ||
data_dir = pyprocar.download_example(save_dir='', | ||
material='graphene', | ||
code='vasp', | ||
spin_calc_type='non-spin-polarized', | ||
calc_type='2d_bands') | ||
""" | ||
|
||
|
||
############################################################################### | ||
# importing pyprocar and specifying local data_dir | ||
import os | ||
import pyprocar | ||
|
||
data_dir = f"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}graphene{os.sep}vasp{os.sep}non-spin-polarized{os.sep}2d_bands" | ||
|
||
|
||
|
||
############################################################################### | ||
# Plain mode | ||
# +++++++++++++++++++++++++++++++++++++++ | ||
spins=[0] | ||
handler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,apply_symmetry=False) | ||
handler.plot_band_structure(mode='plain', | ||
add_fermi_plane=True, | ||
bands=[3,4], | ||
fermi_plane_size=4, | ||
energy_lim=[-2.5,0.8], | ||
extended_zone_directions=[[1,0,0],[0,1,0],[-1,0,0],[0,-1,0],[1,-1,0],[-1,1,0],[-1,-1,0],[[1,1,0]]], | ||
spins=spins) | ||
|
||
############################################################################### | ||
# Parametric mode | ||
# +++++++++++++++++++++++++++++++++++++++ | ||
|
||
atoms=[0,1] | ||
orbitals=[1,2,3] | ||
spins=[0] | ||
handler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,apply_symmetry=False) | ||
handler.plot_band_structure(mode='parametric', | ||
atoms=atoms, | ||
orbitals=orbitals, | ||
spins=spins) | ||
|
||
############################################################################### | ||
# Property Projection mode | ||
# +++++++++++++++++++++++++++++++++++++++ | ||
handler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,apply_symmetry=False) | ||
handler.plot_band_structure(mode='property_projection', | ||
property_name='band_velocity', | ||
bands=[3,4], | ||
fermi_plane_size=4, | ||
scalar_bar_position_x=0.3, | ||
energy_lim=[-2.5,0.8], | ||
scalar_bar_title=r'Band Velocity ($\frac{m}{s}$)', | ||
add_fermi_plane=True,) | ||
|
||
############################################################################### | ||
# Spin Texture mode | ||
# +++++++++++++++++++++++++++++++++++++++ | ||
|
||
data_dir = os.path.join(pyprocar.utils.ROOT,'data','examples','BiSb_monolayer','vasp','non-colinear','fermi') | ||
|
||
|
||
atoms=[0] | ||
orbitals=[4,5,6,7,8] | ||
handler = pyprocar.BandStructure2DHandler(code='vasp',dirname=data_dir,apply_symmetry=False) | ||
handler.plot_band_structure(mode='spin_texture', | ||
spin_texture=True, | ||
atoms=atoms, | ||
orbitals=orbitals, | ||
add_fermi_plane=True, | ||
fermi_plane_size=2, | ||
energy_lim=[-2,2], | ||
fermi_text_position=[0,0.5,0], | ||
scalar_bar_position_x=0.3, | ||
|
||
clip_brillouin_zone_factor=1, | ||
surface_clim=[-0.5,0.5]) | ||
|
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