| 
|
+:::{tip}
+See the [`easyunfold` YouTube tutorial](https://youtu.be/9zeABbd1r1U?si=Oix3Bamiw8DZaMO4) for a quick overview of the theory of band structure unfolding, and a walkthrough of the calculation & analysis workflow with `easyunfold`.
+:::
+
## Usage
To generate an unfolded band structure, one typically needs to perform the following steps:
diff --git a/_sources/tutorial.md b/_sources/tutorial.md
index c840970..cec8c85 100644
--- a/_sources/tutorial.md
+++ b/_sources/tutorial.md
@@ -1,5 +1,9 @@
# Tutorial
+:::{tip}
+See the [`easyunfold` YouTube tutorial](https://youtu.be/9zeABbd1r1U?si=Oix3Bamiw8DZaMO4) for a quick overview of the theory of band structure unfolding, and a walkthrough of the calculation & analysis workflow with `easyunfold`.
+:::
+
The main goal of `easyunfold` is to make the band structure unfolding workflow easier to implement and
less error-prone. To generate an unfolded band structure, one typically needs to perform the following
steps:
diff --git a/apidocs/easyunfold/easyunfold.cli.html b/apidocs/easyunfold/easyunfold.cli.html
index 5ca553c..a9a0642 100644
--- a/apidocs/easyunfold/easyunfold.cli.html
+++ b/apidocs/easyunfold/easyunfold.cli.html
@@ -193,8 +193,8 @@
MgO with atomic projections#
+MgO with atomic projections, effective masses & defects#
Note
The files needed for this example are provided in the @@ -404,6 +423,8 @@
MgO with atomic projections
+Displaced Mg Supercell Band Unfolding#
In this example, we unfold the bands from a MgO 2x1x2 supercell with a Mg atom displaced to break
symmetry. The procedure is essentially the same as described in the
Si supercell example.
@@ -478,6 +499,8 @@ MgO with atomic projectionseasyunfold. See easyunfold plot -h or
easyunfold unfold plot-projections -h for more details!
easyunfold plot -h or
easyunfold unfold plot-projections -h for more details!
Carrier Effective Masses#
The command easyunfold unfold effective-mass can be used to find the effective masses of the unfolded band structure.
The example output is shown below:
Loaded data from easyunfold.json
@@ -524,6 +547,84 @@ MgO with atomic projectionsTip
For complex systems where the detection is difficult, one can manually pass the kpoint and the band indices using the --manual-extrema option.
Defects#
+As shown in the easyunfold YouTube tutorial, band structure unfolding can often be useful for analysing the impact of defects and dopants on the electronic structure of materials – particularly under high concentrations.
As a brief example, here we show base steps in calculating the unfolded band structure of a defective supercell with easyunfold, following the procedure shown in the YouTube tutorial.
Step 1. Defect Supercell Generation#
+For this, we can use the doped defect package as shown in the tutorial:
from pymatgen.core.structure import Structure
+from doped.generation import DefectsGenerator
+
+mgo_prim = Structure.from_file('MgO_prim_POSCAR')
+defect_gen = DefectsGenerator(mgo_prim)
+Generating DefectEntry objects: 100.0%|██████████| [00:23, 4.26it/s]
+Vacancies Guessed Charges Conv. Cell Coords Wyckoff
+----------- ----------------- ------------------- ---------
+v_Mg [+1,0,-1,-2] [0.000,0.000,0.000] 4a
+v_O [+2,+1,0,-1] [0.500,0.500,0.500] 4b
+
+Substitutions Guessed Charges Conv. Cell Coords Wyckoff
+--------------- ----------------- ------------------- ---------
+Mg_O [+4,+3,+2,+1,0] [0.500,0.500,0.500] 4b
+O_Mg [0,-1,-2,-3,-4] [0.000,0.000,0.000] 4a
+
+Interstitials Guessed Charges Conv. Cell Coords Wyckoff
+--------------- ----------------- ------------------- ---------
+Mg_i_Td [+2,+1,0] [0.250,0.250,0.250] 8c
+O_i_Td [0,-1,-2] [0.250,0.250,0.250] 8c
+
+The number in the Wyckoff label is the site multiplicity/degeneracy of that defect in the conventional ('conv.') unit cell, which comprises 4 formula unit(s) of MgO.
+Note that Wyckoff letters can depend on the ordering of elements in the conventional standard structure, for which doped uses the spglib convention.
+and then write the VASP output files for the supercell relaxations:
+from doped.vasp import DefectsSet
+
+ds = DefectsSet(defect_gen)
+ds.write_files(unperturbed_poscar=True)
+Step 2. Band Structure k-point Generation#
+When our defect supercell relaxations have completed, we can then generate our k-point paths for the supercell band structure calculation, as usual with easyunfold:
easyunfold generate MgO_prim_POSCAR supercell_POSCAR MgO_prim_KPOINTS_band --scf-kpoints supercell_IBZKPT
+where MgO_prim_KPOINTS_band contains the k-point path for the primitive cell band structure (e.g. generated by sumo-kgen) and here we are performing a hybrid DFT calculation and so we need to use the --scf-kpoints option. If for any reason easyunfold cannot automatically guess the supercell transformation matrix, we can also access this from the doped DefectsGenerator.supercell_matrix attribute and supply this with the --matrix option.
Step 3. Band Structure Parsing#
+When our supercell band structure calculation has then completed, we can parse the wavefunction output to obtain the unfolded band structure:
+easyunfold unfold calculate WAVECAR
+and then plot the unfolded band structure with atomic projections:
+easyunfold unfold plot-projections --intensity 60 --dos vasprun.xml.gz --gaussian 0.03 --atoms="Mg,O" --combined --scale 40 --no-total
+
+Atom-projected unfolded band structure for a neutral oxygen vacancy in MgO, showing that the single-particle state introduced by the vacancy is the band gap is comprised of both Mg and O contributions.#
+
+
+Note
+The example files for this unfolded band structure calculation of the neutral oxygen vacancy supercell are provided in the examples/MgO/v_O_0_YT_tutorial folder.
+MgO with atomic projections MgO with atomic projections
-
-
- Si supercell with a displaced atom -
- MgO with atomic projections +
- Silicon with a displaced atom +
- MgO with atomic projections, effective masses & defects
- Disordered NaBiS2 with atomic/orbital projections & DOS plotting
- Si supercell using CASTEP
\(lm\)-decomposed Orbital Installation
-
-
- Si supercell with a displaced atom -
- MgO with atomic projections +
- Silicon with a displaced atom +
- MgO with atomic projections, effective masses & defects
- Disordered NaBiS2 with atomic/orbital projections & DOS plotting
- Si supercell using CASTEP
Perform band unfolding
Output:
-
+
Spectral function of the unfolded bands.#
diff --git a/examples/example_si222.html b/examples/example_si222.html
index 29b76e9..ccd4169 100644
--- a/examples/example_si222.html
+++ b/examples/example_si222.html
@@ -9,7 +9,7 @@
- Si supercell with a displaced atom — easyunfold
+ Silicon with a displaced atom — easyunfold
@@ -49,7 +49,7 @@
-
+
@@ -195,8 +195,8 @@
Installation
Tutorial
Examples
-- Si supercell with a displaced atom
-- MgO with atomic projections
+- Silicon with a displaced atom
+- MgO with atomic projections, effective masses & defects
- Disordered NaBiS2 with atomic/orbital projections & DOS plotting
- Si supercell using CASTEP
@@ -373,7 +373,7 @@
- Si supercell with a displaced atom
+ Silicon with a displaced atom
@@ -398,8 +398,8 @@ Contents
-
-Si supercell with a displaced atom#
+
+Silicon with a displaced atom#
Below is a step-by-step guide for unfolding the electronic structure of a 2x2x2 supercell of
crystalline silicon (Si) which contains a displaced atom, breaking symmetry.
@@ -498,7 +498,7 @@ Perform band unfolding
Output:
-
+
Spectral function of the unfolded bands.#
@@ -616,7 +616,7 @@ What happens if symmetry is not properly taken into account?
diff --git a/genindex.html b/genindex.html
index 4feb662..9d36f6d 100644
--- a/genindex.html
+++ b/genindex.html
@@ -192,8 +192,8 @@
Installation
Tutorial
Examples
diff --git a/index.html b/index.html
index c52233e..ea9d3c4 100644
--- a/index.html
+++ b/index.html
@@ -194,8 +194,8 @@
Installation
Tutorial
Examples
-- Si supercell with a displaced atom
-- MgO with atomic projections
+- Silicon with a displaced atom
+- MgO with atomic projections, effective masses & defects
- Disordered NaBiS2 with atomic/orbital projections & DOS plotting
- Si supercell using CASTEP
@@ -441,6 +441,10 @@ Example Outputs
+Tip
+See the easyunfold YouTube tutorial for a quick overview of the theory of band structure unfolding, and a walkthrough of the calculation & analysis workflow with easyunfold.
+
Usage#
diff --git a/installation.html b/installation.html
index 503d902..a484798 100644
--- a/installation.html
+++ b/installation.html
@@ -193,8 +193,8 @@
Installation
Tutorial
Examples
diff --git a/objects.inv b/objects.inv
index 630fd3c..b96e13c 100644
Binary files a/objects.inv and b/objects.inv differ
diff --git a/publications.html b/publications.html
index 70aeb89..7965ef7 100644
--- a/publications.html
+++ b/publications.html
@@ -195,8 +195,8 @@
Installation
Tutorial
Examples
diff --git a/py-modindex.html b/py-modindex.html
index bf3bf3c..e260566 100644
--- a/py-modindex.html
+++ b/py-modindex.html
@@ -195,8 +195,8 @@
Installation
Tutorial
Examples
diff --git a/references.html b/references.html
index d488b0e..fe87027 100644
--- a/references.html
+++ b/references.html
@@ -195,8 +195,8 @@
Installation
Tutorial
Examples
diff --git a/search.html b/search.html
index a2226ca..3abe569 100644
--- a/search.html
+++ b/search.html
@@ -194,8 +194,8 @@
Installation
Tutorial
Examples
-- Si supercell with a displaced atom
-- MgO with atomic projections
+- Silicon with a displaced atom
+- MgO with atomic projections, effective masses & defects
- Disordered NaBiS2 with atomic/orbital projections & DOS plotting
- Si supercell using CASTEP
diff --git a/searchindex.js b/searchindex.js
index e5cf177..2426180 100644
--- a/searchindex.js
+++ b/searchindex.js
@@ -1 +1 @@
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"step-1-generate-the-k-point-path-for-the-primitive-cell"]], "Step 2 - Generate the k-point path for the supercell calculation": [[22, "step-2-generate-the-k-point-path-for-the-supercell-calculation"]], "Step 3 - Perform the unfolding": [[22, "step-3-perform-the-unfolding"]], "Step 4 - Plot the results": [[22, "step-4-plot-the-results"]]}, "indexentries": {"__version__ (in module easyunfold)": [[0, "easyunfold.__version__"]], "easyunfold": [[0, "module-easyunfold"]], "module": [[0, "module-easyunfold"], [1, "module-easyunfold.cli"], [2, "module-easyunfold.effective_mass"], [3, "module-easyunfold.plotting"], [4, "module-easyunfold.procar"], [5, "module-easyunfold.unfold"], [6, "module-easyunfold.utils"], [7, "module-easyunfold.vasp_constant"], [8, "module-easyunfold.wavecar"], [9, "module-easyunfold.wavefun"]], "context_settings (in module easyunfold.cli)": [[1, "easyunfold.cli.CONTEXT_SETTINGS"]], "default_cmaps (in module easyunfold.cli)": [[1, "easyunfold.cli.DEFAULT_CMAPS"]], 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\ No newline at end of file
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"easyunfold.unfold.UnfoldKSet.nkpts_orig"]], "nsymm_expand (easyunfold.unfold.unfoldkset property)": [[5, "easyunfold.unfold.UnfoldKSet.nsymm_expand"]], "nsymm_orig (easyunfold.unfold.unfoldkset property)": [[5, "easyunfold.unfold.UnfoldKSet.nsymm_orig"]], "parse_atoms() (in module easyunfold.unfold)": [[5, "easyunfold.unfold.parse_atoms"]], "parse_atoms_idx() (in module easyunfold.unfold)": [[5, "easyunfold.unfold.parse_atoms_idx"]], "procar (easyunfold.unfold.unfoldkset property)": [[5, "easyunfold.unfold.UnfoldKSet.procar"]], "procar_kmaps (easyunfold.unfold.unfoldkset property)": [[5, "easyunfold.unfold.UnfoldKSet.procar_kmaps"]], "process_projection_options() (in module easyunfold.unfold)": [[5, "easyunfold.unfold.process_projection_options"]], "read_poscar_contcar_if_present() (in module easyunfold.unfold)": [[5, "easyunfold.unfold.read_poscar_contcar_if_present"]], "rotate_kpt() (in module easyunfold.unfold)": [[5, "easyunfold.unfold.rotate_kpt"]], "spectral_function() (easyunfold.unfold.unfold method)": [[5, "easyunfold.unfold.Unfold.spectral_function"]], "spectral_function_from_weight_sets() (in module easyunfold.unfold)": [[5, "easyunfold.unfold.spectral_function_from_weight_sets"]], "spectral_weight() (easyunfold.unfold.unfold method)": [[5, "easyunfold.unfold.Unfold.spectral_weight"]], "spectral_weight_k() (easyunfold.unfold.unfold method)": [[5, "easyunfold.unfold.Unfold.spectral_weight_k"]], "spectral_weight_multiple_source() (in module easyunfold.unfold)": [[5, "easyunfold.unfold.spectral_weight_multiple_source"]], "write_pc_kpoints() (easyunfold.unfold.unfoldkset method)": [[5, "easyunfold.unfold.UnfoldKSet.write_pc_kpoints"]], "write_sc_kpoints() (easyunfold.unfold.unfoldkset method)": [[5, "easyunfold.unfold.UnfoldKSet.write_sc_kpoints"]], "re_comment (in module easyunfold.utils)": [[6, "easyunfold.utils.RE_COMMENT"]], "easyunfold.utils": [[6, "module-easyunfold.utils"]], "find_unique() (in module easyunfold.utils)": [[6, "easyunfold.utils.find_unique"]], "kpoints_equal() (in module easyunfold.utils)": [[6, "easyunfold.utils.kpoints_equal"]], "read_kpoints() (in module easyunfold.utils)": [[6, "easyunfold.utils.read_kpoints"]], "read_kpoints_castep() (in module easyunfold.utils)": [[6, "easyunfold.utils.read_kpoints_castep"]], "read_kpoints_line_vasp() (in module easyunfold.utils)": [[6, "easyunfold.utils.read_kpoints_line_vasp"]], "read_kpoints_vasp() (in module easyunfold.utils)": [[6, "easyunfold.utils.read_kpoints_vasp"]], "reduce_kpoints() (in module easyunfold.utils)": [[6, "easyunfold.utils.reduce_kpoints"]], "wrap_kpoints() (in module easyunfold.utils)": [[6, "easyunfold.utils.wrap_kpoints"]], "write_kpoints() (in module easyunfold.utils)": [[6, "easyunfold.utils.write_kpoints"]], "write_kpoints_castep() (in module easyunfold.utils)": [[6, "easyunfold.utils.write_kpoints_castep"]], "write_kpoints_vasp() (in module easyunfold.utils)": [[6, "easyunfold.utils.write_kpoints_vasp"]], "amtokg (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.AMTOKG"]], "autdebye (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.AUTDEBYE"]], "autoa (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.AUTOA"]], "autoa2 (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.AUTOA2"]], "autoa3 (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.AUTOA3"]], "autoa4 (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.AUTOA4"]], "autoa5 (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.AUTOA5"]], "bolk (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.BOLK"]], "bolkev (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.BOLKEV"]], "citpi (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.CITPI"]], "clight (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.CLIGHT"]], "edeps (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.EDEPS"]], "evtoj (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.EVTOJ"]], "evtokcal (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.EVTOKCAL"]], "felect (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.FELECT"]], "hsqdtm (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.HSQDTM"]], "magmomtoenergy (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.MAGMOMTOENERGY"]], "momtomom (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.MOMTOMOM"]], "pi (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.PI"]], "rytoev (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.RYTOEV"]], "tpi (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.TPI"]], "__all__ (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.__all__"]], "easyunfold.vasp_constant": [[7, "module-easyunfold.vasp_constant"]], "wavecar (class in easyunfold.wavecar)": [[8, "easyunfold.wavecar.Wavecar"]], "check_index() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.check_index"]], "close() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.close"]], "easyunfold.wavecar": [[8, "module-easyunfold.wavecar"]], "get_gvectors() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.get_gvectors"]], "is_gamma() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.is_gamma"]], "is_soc() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.is_soc"]], "locate_rec() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.locate_rec"]], "read_band_coeffs() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.read_band_coeffs"]], "read_bands() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.read_bands"]], "read_wf_header() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.read_wf_header"]], "set_wf_prec() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.set_wf_prec"]], "castepwavefunction (class in easyunfold.wavefun)": [[9, "easyunfold.wavefun.CastepWaveFunction"]], "vaspwavefunction (class in easyunfold.wavefun)": [[9, "easyunfold.wavefun.VaspWaveFunction"]], "wavefunction (class in easyunfold.wavefun)": [[9, "easyunfold.wavefun.WaveFunction"]], "bands (easyunfold.wavefun.castepwavefunction property)": [[9, "easyunfold.wavefun.CastepWaveFunction.bands"]], "bands (easyunfold.wavefun.vaspwavefunction property)": [[9, "easyunfold.wavefun.VaspWaveFunction.bands"]], "bands (easyunfold.wavefun.wavefunction property)": [[9, "easyunfold.wavefun.WaveFunction.bands"]], "easyunfold.wavefun": [[9, "module-easyunfold.wavefun"]], "from_file() (easyunfold.wavefun.castepwavefunction class method)": [[9, "easyunfold.wavefun.CastepWaveFunction.from_file"]], "get_band_coeffs() (easyunfold.wavefun.castepwavefunction method)": [[9, "easyunfold.wavefun.CastepWaveFunction.get_band_coeffs"]], "get_band_coeffs() (easyunfold.wavefun.vaspwavefunction method)": [[9, "easyunfold.wavefun.VaspWaveFunction.get_band_coeffs"]], "get_band_coeffs() (easyunfold.wavefun.wavefunction method)": [[9, "easyunfold.wavefun.WaveFunction.get_band_coeffs"]], "get_gvectors() (easyunfold.wavefun.castepwavefunction method)": [[9, "easyunfold.wavefun.CastepWaveFunction.get_gvectors"]], "get_gvectors() (easyunfold.wavefun.vaspwavefunction method)": [[9, "easyunfold.wavefun.VaspWaveFunction.get_gvectors"]], "get_gvectors() (easyunfold.wavefun.wavefunction method)": [[9, "easyunfold.wavefun.WaveFunction.get_gvectors"]], "kpoints (easyunfold.wavefun.castepwavefunction property)": [[9, "easyunfold.wavefun.CastepWaveFunction.kpoints"]], "kpoints (easyunfold.wavefun.vaspwavefunction property)": [[9, "easyunfold.wavefun.VaspWaveFunction.kpoints"]], "kpoints (easyunfold.wavefun.wavefunction property)": [[9, "easyunfold.wavefun.WaveFunction.kpoints"]], "mesh_size (easyunfold.wavefun.castepwavefunction property)": [[9, "easyunfold.wavefun.CastepWaveFunction.mesh_size"]], "mesh_size (easyunfold.wavefun.vaspwavefunction property)": [[9, "easyunfold.wavefun.VaspWaveFunction.mesh_size"]], "mesh_size (easyunfold.wavefun.wavefunction property)": [[9, "easyunfold.wavefun.WaveFunction.mesh_size"]], "nbands (easyunfold.wavefun.wavefunction property)": [[9, "easyunfold.wavefun.WaveFunction.nbands"]], "nkpts (easyunfold.wavefun.wavefunction property)": [[9, "easyunfold.wavefun.WaveFunction.nkpts"]], "nspins (easyunfold.wavefun.castepwavefunction property)": [[9, "easyunfold.wavefun.CastepWaveFunction.nspins"]], "nspins (easyunfold.wavefun.vaspwavefunction property)": [[9, "easyunfold.wavefun.VaspWaveFunction.nspins"]], "nspins (easyunfold.wavefun.wavefunction property)": [[9, "easyunfold.wavefun.WaveFunction.nspins"]], "occupancies (easyunfold.wavefun.castepwavefunction property)": [[9, "easyunfold.wavefun.CastepWaveFunction.occupancies"]], "occupancies (easyunfold.wavefun.vaspwavefunction property)": [[9, "easyunfold.wavefun.VaspWaveFunction.occupancies"]], "occupancies (easyunfold.wavefun.wavefunction property)": [[9, "easyunfold.wavefun.WaveFunction.occupancies"]], "--atoms": [[11, "cmdoption-easyunfold-unfold-plot-atoms"], [11, "cmdoption-easyunfold-unfold-plot-projections-atoms"]], "--atoms-idx": [[11, "cmdoption-easyunfold-unfold-plot-atoms-idx"], [11, "cmdoption-easyunfold-unfold-plot-projections-atoms-idx"]], "--band-filter": [[11, "cmdoption-easyunfold-unfold-effective-mass-band-filter"]], "--cmap": [[11, "cmdoption-easyunfold-unfold-plot-cmap"], [11, "cmdoption-easyunfold-unfold-plot-projections-cmap"]], "--code": [[11, "cmdoption-easyunfold-generate-c"]], "--colours": [[11, "cmdoption-easyunfold-unfold-plot-projections-colours"]], "--colourspace": [[11, "cmdoption-easyunfold-unfold-plot-projections-colourspace"]], "--combined": [[11, "cmdoption-easyunfold-unfold-plot-projections-combined"]], "--data-file": [[11, "cmdoption-easyunfold-unfold-d"]], "--dos": [[11, "cmdoption-easyunfold-unfold-plot-dos"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos"]], "--dos-atoms": [[11, "cmdoption-easyunfold-unfold-plot-dos-atoms"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos-atoms"]], "--dos-elements": [[11, "cmdoption-easyunfold-unfold-plot-dos-elements"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos-elements"]], "--dos-label": [[11, "cmdoption-easyunfold-unfold-plot-dos-label"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos-label"]], "--dos-orbitals": [[11, "cmdoption-easyunfold-unfold-plot-dos-orbitals"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos-orbitals"]], "--dpi": [[11, "cmdoption-easyunfold-unfold-plot-dpi"], [11, "cmdoption-easyunfold-unfold-plot-projections-dpi"]], "--emax": [[11, "cmdoption-easyunfold-unfold-effective-mass-emax"], [11, "cmdoption-easyunfold-unfold-plot-emax"], [11, "cmdoption-easyunfold-unfold-plot-projections-emax"]], "--emin": [[11, "cmdoption-easyunfold-unfold-effective-mass-emin"], [11, "cmdoption-easyunfold-unfold-plot-emin"], [11, "cmdoption-easyunfold-unfold-plot-projections-emin"]], "--eref": [[11, "cmdoption-easyunfold-unfold-plot-eref"], [11, "cmdoption-easyunfold-unfold-plot-projections-eref"]], "--extrema-detect-tol": [[11, "cmdoption-easyunfold-unfold-effective-mass-extrema-detect-tol"]], "--fit-label": [[11, "cmdoption-easyunfold-unfold-effective-mass-fit-label"]], "--gamma": [[11, "cmdoption-easyunfold-unfold-calculate-gamma"]], "--gaussian": [[11, "cmdoption-easyunfold-unfold-plot-gaussian"], [11, "cmdoption-easyunfold-unfold-plot-projections-gaussian"]], "--height": [[11, "cmdoption-easyunfold-unfold-plot-height"], [11, "cmdoption-easyunfold-unfold-plot-projections-height"]], "--intensity": [[11, "cmdoption-easyunfold-unfold-plot-intensity"], [11, "cmdoption-easyunfold-unfold-plot-projections-intensity"]], "--intensity-threshold": [[11, "cmdoption-easyunfold-unfold-effective-mass-intensity-threshold"]], "--legend-cutoff": [[11, "cmdoption-easyunfold-unfold-plot-legend-cutoff"], [11, "cmdoption-easyunfold-unfold-plot-projections-legend-cutoff"]], "--manual-extrema": [[11, "cmdoption-easyunfold-unfold-effective-mass-manual-extrema"]], "--matrix": [[11, "cmdoption-easyunfold-generate-m"]], "--mpl-style-file": [[11, "cmdoption-easyunfold-unfold-effective-mass-m"], [11, "cmdoption-easyunfold-unfold-plot-m"], [11, "cmdoption-easyunfold-unfold-plot-projections-m"]], "--ncl": [[11, "cmdoption-easyunfold-unfold-calculate-ncl"]], "--nk-per-split": [[11, "cmdoption-easyunfold-generate-nk-per-split"]], "--no-combined": [[11, "cmdoption-easyunfold-unfold-plot-projections-combined"]], "--no-expand": [[11, "cmdoption-easyunfold-generate-no-expand"]], "--no-separate-folders": [[11, "cmdoption-easyunfold-generate-separate-folders"]], "--no-symm-average": [[11, "cmdoption-easyunfold-unfold-plot-no-symm-average"], [11, "cmdoption-easyunfold-unfold-plot-projections-no-symm-average"]], "--no-time-reversal": [[11, "cmdoption-easyunfold-generate-time-reversal"]], "--no-total": [[11, "cmdoption-easyunfold-unfold-plot-no-total"], [11, "cmdoption-easyunfold-unfold-plot-projections-no-total"]], "--nocc": [[11, "cmdoption-easyunfold-unfold-effective-mass-nocc"]], "--npoints": [[11, "cmdoption-easyunfold-unfold-effective-mass-npoints"], [11, "cmdoption-easyunfold-unfold-plot-npoints"], [11, "cmdoption-easyunfold-unfold-plot-projections-npoints"]], "--orbitals": [[11, "cmdoption-easyunfold-unfold-plot-orbitals"], [11, "cmdoption-easyunfold-unfold-plot-projections-orbitals"]], "--out-file": [[11, "cmdoption-easyunfold-generate-o"], [11, "cmdoption-easyunfold-unfold-effective-mass-o"], [11, "cmdoption-easyunfold-unfold-plot-o"], [11, "cmdoption-easyunfold-unfold-plot-projections-o"]], "--plot": [[11, "cmdoption-easyunfold-unfold-effective-mass-plot"]], "--plot-fit": [[11, "cmdoption-easyunfold-unfold-effective-mass-plot-fit"]], "--poscar": [[11, "cmdoption-easyunfold-unfold-plot-poscar"], [11, "cmdoption-easyunfold-unfold-plot-projections-poscar"]], "--procar": [[11, "cmdoption-easyunfold-unfold-plot-procar"], [11, "cmdoption-easyunfold-unfold-plot-projections-procar"]], "--save-as": [[11, "cmdoption-easyunfold-unfold-calculate-save-as"]], "--scale": [[11, "cmdoption-easyunfold-unfold-plot-projections-scale"], [11, "cmdoption-easyunfold-unfold-plot-scale"]], "--scf-kpoints": [[11, "cmdoption-easyunfold-generate-scf-kpoints"]], "--separate-folders": [[11, "cmdoption-easyunfold-generate-separate-folders"]], "--show": [[11, "cmdoption-easyunfold-unfold-plot-projections-show"], [11, "cmdoption-easyunfold-unfold-plot-show"]], "--sigma": [[11, "cmdoption-easyunfold-unfold-plot-projections-sigma"], [11, "cmdoption-easyunfold-unfold-plot-sigma"]], "--spin": [[11, "cmdoption-easyunfold-unfold-effective-mass-spin"]], "--symprec": [[11, "cmdoption-easyunfold-generate-symprec"]], "--time-reversal": [[11, "cmdoption-easyunfold-generate-time-reversal"]], "--title": [[11, "cmdoption-easyunfold-unfold-plot-projections-title"], [11, "cmdoption-easyunfold-unfold-plot-title"]], "--total-only": [[11, "cmdoption-easyunfold-unfold-plot-projections-total-only"], [11, "cmdoption-easyunfold-unfold-plot-total-only"]], "--vscale": [[11, "cmdoption-easyunfold-unfold-plot-projections-vscale"], [11, "cmdoption-easyunfold-unfold-plot-vscale"]], "--width": [[11, "cmdoption-easyunfold-unfold-plot-projections-width"], [11, "cmdoption-easyunfold-unfold-plot-width"]], "--zero-line": [[11, "cmdoption-easyunfold-unfold-plot-projections-zero-line"], [11, "cmdoption-easyunfold-unfold-plot-zero-line"]], "-c": [[11, "cmdoption-easyunfold-generate-c"]], "-d": [[11, "cmdoption-easyunfold-unfold-d"]], "-m": [[11, "cmdoption-easyunfold-generate-m"], [11, "cmdoption-easyunfold-unfold-effective-mass-m"], [11, "cmdoption-easyunfold-unfold-plot-m"], [11, "cmdoption-easyunfold-unfold-plot-projections-m"]], "-o": [[11, "cmdoption-easyunfold-generate-o"], [11, "cmdoption-easyunfold-unfold-effective-mass-o"], [11, "cmdoption-easyunfold-unfold-plot-o"], [11, "cmdoption-easyunfold-unfold-plot-projections-o"]], "kpoints": [[11, "cmdoption-easyunfold-generate-arg-KPOINTS"]], "pc_file": [[11, "cmdoption-easyunfold-generate-arg-PC_FILE"]], "sc_file": [[11, "cmdoption-easyunfold-generate-arg-SC_FILE"]], "wavefunc": [[11, "cmdoption-easyunfold-unfold-calculate-arg-WAVEFUNC"]], "easyunfold-generate command line option": [[11, "cmdoption-easyunfold-generate-arg-KPOINTS"], [11, "cmdoption-easyunfold-generate-arg-PC_FILE"], [11, "cmdoption-easyunfold-generate-arg-SC_FILE"], [11, "cmdoption-easyunfold-generate-c"], [11, "cmdoption-easyunfold-generate-m"], [11, "cmdoption-easyunfold-generate-nk-per-split"], [11, "cmdoption-easyunfold-generate-no-expand"], [11, "cmdoption-easyunfold-generate-o"], [11, "cmdoption-easyunfold-generate-scf-kpoints"], [11, "cmdoption-easyunfold-generate-separate-folders"], [11, "cmdoption-easyunfold-generate-symprec"], [11, "cmdoption-easyunfold-generate-time-reversal"]], "easyunfold-unfold command line option": [[11, "cmdoption-easyunfold-unfold-d"]], "easyunfold-unfold-calculate command line option": [[11, "cmdoption-easyunfold-unfold-calculate-arg-WAVEFUNC"], [11, "cmdoption-easyunfold-unfold-calculate-gamma"], [11, "cmdoption-easyunfold-unfold-calculate-ncl"], [11, "cmdoption-easyunfold-unfold-calculate-save-as"]], "easyunfold-unfold-effective-mass command line option": [[11, "cmdoption-easyunfold-unfold-effective-mass-band-filter"], [11, "cmdoption-easyunfold-unfold-effective-mass-emax"], [11, "cmdoption-easyunfold-unfold-effective-mass-emin"], [11, "cmdoption-easyunfold-unfold-effective-mass-extrema-detect-tol"], [11, "cmdoption-easyunfold-unfold-effective-mass-fit-label"], [11, "cmdoption-easyunfold-unfold-effective-mass-intensity-threshold"], [11, "cmdoption-easyunfold-unfold-effective-mass-m"], [11, "cmdoption-easyunfold-unfold-effective-mass-manual-extrema"], [11, "cmdoption-easyunfold-unfold-effective-mass-nocc"], [11, "cmdoption-easyunfold-unfold-effective-mass-npoints"], [11, "cmdoption-easyunfold-unfold-effective-mass-o"], [11, "cmdoption-easyunfold-unfold-effective-mass-plot"], [11, "cmdoption-easyunfold-unfold-effective-mass-plot-fit"], [11, "cmdoption-easyunfold-unfold-effective-mass-spin"]], "easyunfold-unfold-plot command line option": [[11, "cmdoption-easyunfold-unfold-plot-atoms"], [11, "cmdoption-easyunfold-unfold-plot-atoms-idx"], [11, "cmdoption-easyunfold-unfold-plot-cmap"], [11, "cmdoption-easyunfold-unfold-plot-dos"], [11, "cmdoption-easyunfold-unfold-plot-dos-atoms"], [11, "cmdoption-easyunfold-unfold-plot-dos-elements"], [11, "cmdoption-easyunfold-unfold-plot-dos-label"], [11, "cmdoption-easyunfold-unfold-plot-dos-orbitals"], [11, "cmdoption-easyunfold-unfold-plot-dpi"], [11, "cmdoption-easyunfold-unfold-plot-emax"], [11, "cmdoption-easyunfold-unfold-plot-emin"], [11, "cmdoption-easyunfold-unfold-plot-eref"], [11, "cmdoption-easyunfold-unfold-plot-gaussian"], [11, "cmdoption-easyunfold-unfold-plot-height"], [11, "cmdoption-easyunfold-unfold-plot-intensity"], [11, "cmdoption-easyunfold-unfold-plot-legend-cutoff"], [11, "cmdoption-easyunfold-unfold-plot-m"], [11, "cmdoption-easyunfold-unfold-plot-no-symm-average"], [11, "cmdoption-easyunfold-unfold-plot-no-total"], [11, "cmdoption-easyunfold-unfold-plot-npoints"], [11, "cmdoption-easyunfold-unfold-plot-o"], [11, "cmdoption-easyunfold-unfold-plot-orbitals"], [11, "cmdoption-easyunfold-unfold-plot-poscar"], [11, "cmdoption-easyunfold-unfold-plot-procar"], [11, "cmdoption-easyunfold-unfold-plot-scale"], [11, "cmdoption-easyunfold-unfold-plot-show"], [11, "cmdoption-easyunfold-unfold-plot-sigma"], [11, "cmdoption-easyunfold-unfold-plot-title"], [11, "cmdoption-easyunfold-unfold-plot-total-only"], [11, "cmdoption-easyunfold-unfold-plot-vscale"], [11, "cmdoption-easyunfold-unfold-plot-width"], [11, "cmdoption-easyunfold-unfold-plot-zero-line"]], "easyunfold-unfold-plot-projections command line option": [[11, "cmdoption-easyunfold-unfold-plot-projections-atoms"], [11, "cmdoption-easyunfold-unfold-plot-projections-atoms-idx"], [11, "cmdoption-easyunfold-unfold-plot-projections-cmap"], [11, "cmdoption-easyunfold-unfold-plot-projections-colours"], [11, "cmdoption-easyunfold-unfold-plot-projections-colourspace"], [11, "cmdoption-easyunfold-unfold-plot-projections-combined"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos-atoms"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos-elements"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos-label"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos-orbitals"], [11, "cmdoption-easyunfold-unfold-plot-projections-dpi"], [11, "cmdoption-easyunfold-unfold-plot-projections-emax"], [11, "cmdoption-easyunfold-unfold-plot-projections-emin"], [11, "cmdoption-easyunfold-unfold-plot-projections-eref"], [11, "cmdoption-easyunfold-unfold-plot-projections-gaussian"], [11, "cmdoption-easyunfold-unfold-plot-projections-height"], [11, "cmdoption-easyunfold-unfold-plot-projections-intensity"], [11, "cmdoption-easyunfold-unfold-plot-projections-legend-cutoff"], [11, "cmdoption-easyunfold-unfold-plot-projections-m"], [11, "cmdoption-easyunfold-unfold-plot-projections-no-symm-average"], [11, "cmdoption-easyunfold-unfold-plot-projections-no-total"], [11, "cmdoption-easyunfold-unfold-plot-projections-npoints"], [11, "cmdoption-easyunfold-unfold-plot-projections-o"], [11, "cmdoption-easyunfold-unfold-plot-projections-orbitals"], [11, "cmdoption-easyunfold-unfold-plot-projections-poscar"], [11, "cmdoption-easyunfold-unfold-plot-projections-procar"], [11, "cmdoption-easyunfold-unfold-plot-projections-scale"], [11, "cmdoption-easyunfold-unfold-plot-projections-show"], [11, "cmdoption-easyunfold-unfold-plot-projections-sigma"], [11, "cmdoption-easyunfold-unfold-plot-projections-title"], [11, "cmdoption-easyunfold-unfold-plot-projections-total-only"], [11, "cmdoption-easyunfold-unfold-plot-projections-vscale"], [11, "cmdoption-easyunfold-unfold-plot-projections-width"], [11, "cmdoption-easyunfold-unfold-plot-projections-zero-line"]]}})
\ No newline at end of file
diff --git a/theory.html b/theory.html
index b619dfb..6f20ab3 100644
--- a/theory.html
+++ b/theory.html
@@ -195,8 +195,8 @@
Installation
Tutorial
Examples
diff --git a/tutorial.html b/tutorial.html
index 56e8f0b..59a5aac 100644
--- a/tutorial.html
+++ b/tutorial.html
@@ -195,8 +195,8 @@
Installation
Tutorial
Examples
-- Si supercell with a displaced atom
-- MgO with atomic projections
+- Silicon with a displaced atom
+- MgO with atomic projections, effective masses & defects
- Disordered NaBiS2 with atomic/orbital projections & DOS plotting
- Si supercell using CASTEP
@@ -400,6 +400,10 @@ Contents
Tutorial#
+
+Tip
+See the easyunfold YouTube tutorial for a quick overview of the theory of band structure unfolding, and a walkthrough of the calculation & analysis workflow with easyunfold.
+
The main goal of easyunfold is to make the band structure unfolding workflow easier to implement and
less error-prone. To generate an unfolded band structure, one typically needs to perform the following
steps:
+
Spectral function of the unfolded bands.#
-
-
- Si supercell with a displaced atom -
- MgO with atomic projections +
- Silicon with a displaced atom +
- MgO with atomic projections, effective masses & defects
- Disordered NaBiS2 with atomic/orbital projections & DOS plotting
- Si supercell using CASTEP
-
Installation
Tutorial
Examples
diff --git a/objects.inv b/objects.inv
index 630fd3c..b96e13c 100644
Binary files a/objects.inv and b/objects.inv differ
diff --git a/publications.html b/publications.html
index 70aeb89..7965ef7 100644
--- a/publications.html
+++ b/publications.html
@@ -195,8 +195,8 @@
Installation
Tutorial
Examples
diff --git a/py-modindex.html b/py-modindex.html
index bf3bf3c..e260566 100644
--- a/py-modindex.html
+++ b/py-modindex.html
@@ -195,8 +195,8 @@
Installation
Tutorial
Examples
diff --git a/references.html b/references.html
index d488b0e..fe87027 100644
--- a/references.html
+++ b/references.html
@@ -195,8 +195,8 @@
Installation
Tutorial
Examples
diff --git a/search.html b/search.html
index a2226ca..3abe569 100644
--- a/search.html
+++ b/search.html
@@ -194,8 +194,8 @@
Installation
Tutorial
Examples Installation
Tutorial
Examples
diff --git a/tutorial.html b/tutorial.html
index 56e8f0b..59a5aac 100644
--- a/tutorial.html
+++ b/tutorial.html
@@ -195,8 +195,8 @@
Installation
Tutorial
Examples
Si supercell with a displaced atom
+Silicon with a displaced atom
@@ -398,8 +398,8 @@
-
-
+
@@ -498,7 +498,7 @@ Perform band unfolding
Contents
Si supercell with a displaced atom#
+Silicon with a displaced atom#
Below is a step-by-step guide for unfolding the electronic structure of a 2x2x2 supercell of
crystalline silicon (Si) which contains a displaced atom, breaking symmetry.
Perform band unfolding
Output:
-
+
Spectral function of the unfolded bands.#
@@ -616,7 +616,7 @@ What happens if symmetry is not properly taken into account?
diff --git a/genindex.html b/genindex.html
index 4feb662..9d36f6d 100644
--- a/genindex.html
+++ b/genindex.html
@@ -192,8 +192,8 @@
Installation
Tutorial
Examples
diff --git a/index.html b/index.html
index c52233e..ea9d3c4 100644
--- a/index.html
+++ b/index.html
@@ -194,8 +194,8 @@
Installation
Tutorial
Examples
-- Si supercell with a displaced atom
-- MgO with atomic projections
+- Silicon with a displaced atom
+- MgO with atomic projections, effective masses & defects
- Disordered NaBiS2 with atomic/orbital projections & DOS plotting
- Si supercell using CASTEP
@@ -441,6 +441,10 @@ Example Outputs
+Tip
+See the easyunfold YouTube tutorial for a quick overview of the theory of band structure unfolding, and a walkthrough of the calculation & analysis workflow with easyunfold.
+
+
Spectral function of the unfolded bands.#
What happens if symmetry is not properly taken into account? diff --git a/genindex.html b/genindex.html index 4feb662..9d36f6d 100644 --- a/genindex.html +++ b/genindex.html @@ -192,8 +192,8 @@
-
-
- Si supercell with a displaced atom -
- MgO with atomic projections +
- Silicon with a displaced atom +
- MgO with atomic projections, effective masses & defects
- Disordered NaBiS2 with atomic/orbital projections & DOS plotting
- Si supercell using CASTEP
Example Outputs
+Tip
+See the easyunfold YouTube tutorial for a quick overview of the theory of band structure unfolding, and a walkthrough of the calculation & analysis workflow with easyunfold.
+
easyunfold YouTube tutorial for a quick overview of the theory of band structure unfolding, and a walkthrough of the calculation & analysis workflow with easyunfold.Usage#
diff --git a/installation.html b/installation.html index 503d902..a484798 100644 --- a/installation.html +++ b/installation.html @@ -193,8 +193,8 @@-
-
- Si supercell with a displaced atom -
- MgO with atomic projections +
- Silicon with a displaced atom +
- MgO with atomic projections, effective masses & defects
- Disordered NaBiS2 with atomic/orbital projections & DOS plotting
- Si supercell using CASTEP
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\ No newline at end of file
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"easyunfold.utils.find_unique"]], "kpoints_equal() (in module easyunfold.utils)": [[6, "easyunfold.utils.kpoints_equal"]], "read_kpoints() (in module easyunfold.utils)": [[6, "easyunfold.utils.read_kpoints"]], "read_kpoints_castep() (in module easyunfold.utils)": [[6, "easyunfold.utils.read_kpoints_castep"]], "read_kpoints_line_vasp() (in module easyunfold.utils)": [[6, "easyunfold.utils.read_kpoints_line_vasp"]], "read_kpoints_vasp() (in module easyunfold.utils)": [[6, "easyunfold.utils.read_kpoints_vasp"]], "reduce_kpoints() (in module easyunfold.utils)": [[6, "easyunfold.utils.reduce_kpoints"]], "wrap_kpoints() (in module easyunfold.utils)": [[6, "easyunfold.utils.wrap_kpoints"]], "write_kpoints() (in module easyunfold.utils)": [[6, "easyunfold.utils.write_kpoints"]], "write_kpoints_castep() (in module easyunfold.utils)": [[6, "easyunfold.utils.write_kpoints_castep"]], "write_kpoints_vasp() (in module easyunfold.utils)": [[6, "easyunfold.utils.write_kpoints_vasp"]], "amtokg (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.AMTOKG"]], "autdebye (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.AUTDEBYE"]], "autoa (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.AUTOA"]], "autoa2 (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.AUTOA2"]], "autoa3 (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.AUTOA3"]], "autoa4 (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.AUTOA4"]], "autoa5 (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.AUTOA5"]], "bolk (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.BOLK"]], "bolkev (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.BOLKEV"]], "citpi (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.CITPI"]], "clight (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.CLIGHT"]], "edeps (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.EDEPS"]], "evtoj (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.EVTOJ"]], "evtokcal (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.EVTOKCAL"]], "felect (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.FELECT"]], "hsqdtm (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.HSQDTM"]], "magmomtoenergy (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.MAGMOMTOENERGY"]], "momtomom (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.MOMTOMOM"]], "pi (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.PI"]], "rytoev (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.RYTOEV"]], "tpi (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.TPI"]], "__all__ (in module easyunfold.vasp_constant)": [[7, "easyunfold.vasp_constant.__all__"]], "easyunfold.vasp_constant": [[7, "module-easyunfold.vasp_constant"]], "wavecar (class in easyunfold.wavecar)": [[8, "easyunfold.wavecar.Wavecar"]], "check_index() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.check_index"]], "close() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.close"]], "easyunfold.wavecar": [[8, "module-easyunfold.wavecar"]], "get_gvectors() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.get_gvectors"]], "is_gamma() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.is_gamma"]], "is_soc() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.is_soc"]], "locate_rec() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.locate_rec"]], "read_band_coeffs() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.read_band_coeffs"]], "read_bands() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.read_bands"]], "read_wf_header() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.read_wf_header"]], "set_wf_prec() (easyunfold.wavecar.wavecar method)": [[8, "easyunfold.wavecar.Wavecar.set_wf_prec"]], "castepwavefunction (class in easyunfold.wavefun)": [[9, "easyunfold.wavefun.CastepWaveFunction"]], "vaspwavefunction (class in easyunfold.wavefun)": [[9, "easyunfold.wavefun.VaspWaveFunction"]], "wavefunction (class in easyunfold.wavefun)": [[9, "easyunfold.wavefun.WaveFunction"]], "bands (easyunfold.wavefun.castepwavefunction property)": [[9, "easyunfold.wavefun.CastepWaveFunction.bands"]], "bands (easyunfold.wavefun.vaspwavefunction property)": [[9, "easyunfold.wavefun.VaspWaveFunction.bands"]], "bands (easyunfold.wavefun.wavefunction property)": [[9, "easyunfold.wavefun.WaveFunction.bands"]], "easyunfold.wavefun": [[9, "module-easyunfold.wavefun"]], "from_file() (easyunfold.wavefun.castepwavefunction class method)": [[9, "easyunfold.wavefun.CastepWaveFunction.from_file"]], "get_band_coeffs() (easyunfold.wavefun.castepwavefunction method)": [[9, "easyunfold.wavefun.CastepWaveFunction.get_band_coeffs"]], "get_band_coeffs() (easyunfold.wavefun.vaspwavefunction method)": [[9, "easyunfold.wavefun.VaspWaveFunction.get_band_coeffs"]], "get_band_coeffs() (easyunfold.wavefun.wavefunction method)": [[9, "easyunfold.wavefun.WaveFunction.get_band_coeffs"]], "get_gvectors() (easyunfold.wavefun.castepwavefunction method)": [[9, "easyunfold.wavefun.CastepWaveFunction.get_gvectors"]], "get_gvectors() (easyunfold.wavefun.vaspwavefunction method)": [[9, "easyunfold.wavefun.VaspWaveFunction.get_gvectors"]], "get_gvectors() (easyunfold.wavefun.wavefunction method)": [[9, "easyunfold.wavefun.WaveFunction.get_gvectors"]], "kpoints (easyunfold.wavefun.castepwavefunction property)": [[9, "easyunfold.wavefun.CastepWaveFunction.kpoints"]], "kpoints (easyunfold.wavefun.vaspwavefunction property)": [[9, "easyunfold.wavefun.VaspWaveFunction.kpoints"]], "kpoints (easyunfold.wavefun.wavefunction property)": [[9, "easyunfold.wavefun.WaveFunction.kpoints"]], "mesh_size (easyunfold.wavefun.castepwavefunction property)": [[9, "easyunfold.wavefun.CastepWaveFunction.mesh_size"]], "mesh_size (easyunfold.wavefun.vaspwavefunction property)": [[9, "easyunfold.wavefun.VaspWaveFunction.mesh_size"]], "mesh_size (easyunfold.wavefun.wavefunction property)": [[9, "easyunfold.wavefun.WaveFunction.mesh_size"]], "nbands (easyunfold.wavefun.wavefunction property)": [[9, "easyunfold.wavefun.WaveFunction.nbands"]], "nkpts (easyunfold.wavefun.wavefunction property)": [[9, "easyunfold.wavefun.WaveFunction.nkpts"]], "nspins (easyunfold.wavefun.castepwavefunction property)": [[9, "easyunfold.wavefun.CastepWaveFunction.nspins"]], "nspins (easyunfold.wavefun.vaspwavefunction property)": [[9, "easyunfold.wavefun.VaspWaveFunction.nspins"]], "nspins (easyunfold.wavefun.wavefunction property)": [[9, "easyunfold.wavefun.WaveFunction.nspins"]], "occupancies (easyunfold.wavefun.castepwavefunction property)": [[9, "easyunfold.wavefun.CastepWaveFunction.occupancies"]], "occupancies (easyunfold.wavefun.vaspwavefunction property)": [[9, "easyunfold.wavefun.VaspWaveFunction.occupancies"]], "occupancies (easyunfold.wavefun.wavefunction property)": [[9, "easyunfold.wavefun.WaveFunction.occupancies"]], "--atoms": [[11, "cmdoption-easyunfold-unfold-plot-atoms"], [11, "cmdoption-easyunfold-unfold-plot-projections-atoms"]], "--atoms-idx": [[11, "cmdoption-easyunfold-unfold-plot-atoms-idx"], [11, "cmdoption-easyunfold-unfold-plot-projections-atoms-idx"]], "--band-filter": [[11, "cmdoption-easyunfold-unfold-effective-mass-band-filter"]], "--cmap": [[11, "cmdoption-easyunfold-unfold-plot-cmap"], [11, "cmdoption-easyunfold-unfold-plot-projections-cmap"]], "--code": [[11, "cmdoption-easyunfold-generate-c"]], "--colours": [[11, "cmdoption-easyunfold-unfold-plot-projections-colours"]], "--colourspace": [[11, "cmdoption-easyunfold-unfold-plot-projections-colourspace"]], "--combined": [[11, "cmdoption-easyunfold-unfold-plot-projections-combined"]], "--data-file": [[11, "cmdoption-easyunfold-unfold-d"]], "--dos": [[11, "cmdoption-easyunfold-unfold-plot-dos"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos"]], "--dos-atoms": [[11, "cmdoption-easyunfold-unfold-plot-dos-atoms"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos-atoms"]], "--dos-elements": [[11, "cmdoption-easyunfold-unfold-plot-dos-elements"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos-elements"]], "--dos-label": [[11, "cmdoption-easyunfold-unfold-plot-dos-label"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos-label"]], "--dos-orbitals": [[11, "cmdoption-easyunfold-unfold-plot-dos-orbitals"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos-orbitals"]], "--dpi": [[11, "cmdoption-easyunfold-unfold-plot-dpi"], [11, "cmdoption-easyunfold-unfold-plot-projections-dpi"]], "--emax": [[11, "cmdoption-easyunfold-unfold-effective-mass-emax"], [11, "cmdoption-easyunfold-unfold-plot-emax"], [11, "cmdoption-easyunfold-unfold-plot-projections-emax"]], "--emin": [[11, "cmdoption-easyunfold-unfold-effective-mass-emin"], [11, "cmdoption-easyunfold-unfold-plot-emin"], [11, "cmdoption-easyunfold-unfold-plot-projections-emin"]], "--eref": [[11, "cmdoption-easyunfold-unfold-plot-eref"], [11, "cmdoption-easyunfold-unfold-plot-projections-eref"]], "--extrema-detect-tol": [[11, "cmdoption-easyunfold-unfold-effective-mass-extrema-detect-tol"]], "--fit-label": [[11, "cmdoption-easyunfold-unfold-effective-mass-fit-label"]], "--gamma": [[11, "cmdoption-easyunfold-unfold-calculate-gamma"]], "--gaussian": [[11, "cmdoption-easyunfold-unfold-plot-gaussian"], [11, "cmdoption-easyunfold-unfold-plot-projections-gaussian"]], "--height": [[11, "cmdoption-easyunfold-unfold-plot-height"], [11, "cmdoption-easyunfold-unfold-plot-projections-height"]], "--intensity": [[11, "cmdoption-easyunfold-unfold-plot-intensity"], [11, "cmdoption-easyunfold-unfold-plot-projections-intensity"]], "--intensity-threshold": [[11, "cmdoption-easyunfold-unfold-effective-mass-intensity-threshold"]], "--legend-cutoff": [[11, "cmdoption-easyunfold-unfold-plot-legend-cutoff"], [11, "cmdoption-easyunfold-unfold-plot-projections-legend-cutoff"]], "--manual-extrema": [[11, "cmdoption-easyunfold-unfold-effective-mass-manual-extrema"]], "--matrix": [[11, "cmdoption-easyunfold-generate-m"]], "--mpl-style-file": [[11, "cmdoption-easyunfold-unfold-effective-mass-m"], [11, "cmdoption-easyunfold-unfold-plot-m"], [11, "cmdoption-easyunfold-unfold-plot-projections-m"]], "--ncl": [[11, "cmdoption-easyunfold-unfold-calculate-ncl"]], "--nk-per-split": [[11, "cmdoption-easyunfold-generate-nk-per-split"]], "--no-combined": [[11, "cmdoption-easyunfold-unfold-plot-projections-combined"]], "--no-expand": [[11, "cmdoption-easyunfold-generate-no-expand"]], "--no-separate-folders": [[11, "cmdoption-easyunfold-generate-separate-folders"]], "--no-symm-average": [[11, "cmdoption-easyunfold-unfold-plot-no-symm-average"], [11, "cmdoption-easyunfold-unfold-plot-projections-no-symm-average"]], "--no-time-reversal": [[11, "cmdoption-easyunfold-generate-time-reversal"]], "--no-total": [[11, "cmdoption-easyunfold-unfold-plot-no-total"], [11, "cmdoption-easyunfold-unfold-plot-projections-no-total"]], "--nocc": [[11, "cmdoption-easyunfold-unfold-effective-mass-nocc"]], "--npoints": [[11, "cmdoption-easyunfold-unfold-effective-mass-npoints"], [11, "cmdoption-easyunfold-unfold-plot-npoints"], [11, "cmdoption-easyunfold-unfold-plot-projections-npoints"]], "--orbitals": [[11, "cmdoption-easyunfold-unfold-plot-orbitals"], [11, "cmdoption-easyunfold-unfold-plot-projections-orbitals"]], "--out-file": [[11, "cmdoption-easyunfold-generate-o"], [11, "cmdoption-easyunfold-unfold-effective-mass-o"], [11, "cmdoption-easyunfold-unfold-plot-o"], [11, "cmdoption-easyunfold-unfold-plot-projections-o"]], "--plot": [[11, "cmdoption-easyunfold-unfold-effective-mass-plot"]], "--plot-fit": [[11, "cmdoption-easyunfold-unfold-effective-mass-plot-fit"]], "--poscar": [[11, "cmdoption-easyunfold-unfold-plot-poscar"], [11, "cmdoption-easyunfold-unfold-plot-projections-poscar"]], "--procar": [[11, "cmdoption-easyunfold-unfold-plot-procar"], [11, "cmdoption-easyunfold-unfold-plot-projections-procar"]], "--save-as": [[11, "cmdoption-easyunfold-unfold-calculate-save-as"]], "--scale": [[11, "cmdoption-easyunfold-unfold-plot-projections-scale"], [11, "cmdoption-easyunfold-unfold-plot-scale"]], "--scf-kpoints": [[11, "cmdoption-easyunfold-generate-scf-kpoints"]], "--separate-folders": [[11, "cmdoption-easyunfold-generate-separate-folders"]], "--show": [[11, "cmdoption-easyunfold-unfold-plot-projections-show"], [11, "cmdoption-easyunfold-unfold-plot-show"]], "--sigma": [[11, "cmdoption-easyunfold-unfold-plot-projections-sigma"], [11, "cmdoption-easyunfold-unfold-plot-sigma"]], "--spin": [[11, "cmdoption-easyunfold-unfold-effective-mass-spin"]], "--symprec": [[11, "cmdoption-easyunfold-generate-symprec"]], "--time-reversal": [[11, "cmdoption-easyunfold-generate-time-reversal"]], "--title": [[11, "cmdoption-easyunfold-unfold-plot-projections-title"], [11, "cmdoption-easyunfold-unfold-plot-title"]], "--total-only": [[11, "cmdoption-easyunfold-unfold-plot-projections-total-only"], [11, "cmdoption-easyunfold-unfold-plot-total-only"]], "--vscale": [[11, "cmdoption-easyunfold-unfold-plot-projections-vscale"], [11, "cmdoption-easyunfold-unfold-plot-vscale"]], "--width": [[11, "cmdoption-easyunfold-unfold-plot-projections-width"], [11, "cmdoption-easyunfold-unfold-plot-width"]], "--zero-line": [[11, "cmdoption-easyunfold-unfold-plot-projections-zero-line"], [11, "cmdoption-easyunfold-unfold-plot-zero-line"]], "-c": [[11, "cmdoption-easyunfold-generate-c"]], "-d": [[11, "cmdoption-easyunfold-unfold-d"]], "-m": [[11, "cmdoption-easyunfold-generate-m"], [11, "cmdoption-easyunfold-unfold-effective-mass-m"], [11, "cmdoption-easyunfold-unfold-plot-m"], [11, "cmdoption-easyunfold-unfold-plot-projections-m"]], "-o": [[11, "cmdoption-easyunfold-generate-o"], [11, "cmdoption-easyunfold-unfold-effective-mass-o"], [11, "cmdoption-easyunfold-unfold-plot-o"], [11, "cmdoption-easyunfold-unfold-plot-projections-o"]], "kpoints": [[11, "cmdoption-easyunfold-generate-arg-KPOINTS"]], "pc_file": [[11, "cmdoption-easyunfold-generate-arg-PC_FILE"]], "sc_file": [[11, "cmdoption-easyunfold-generate-arg-SC_FILE"]], "wavefunc": [[11, "cmdoption-easyunfold-unfold-calculate-arg-WAVEFUNC"]], "easyunfold-generate command line option": [[11, "cmdoption-easyunfold-generate-arg-KPOINTS"], [11, "cmdoption-easyunfold-generate-arg-PC_FILE"], [11, "cmdoption-easyunfold-generate-arg-SC_FILE"], [11, "cmdoption-easyunfold-generate-c"], [11, "cmdoption-easyunfold-generate-m"], [11, "cmdoption-easyunfold-generate-nk-per-split"], [11, "cmdoption-easyunfold-generate-no-expand"], [11, "cmdoption-easyunfold-generate-o"], [11, "cmdoption-easyunfold-generate-scf-kpoints"], [11, "cmdoption-easyunfold-generate-separate-folders"], [11, "cmdoption-easyunfold-generate-symprec"], [11, "cmdoption-easyunfold-generate-time-reversal"]], "easyunfold-unfold command line option": [[11, "cmdoption-easyunfold-unfold-d"]], "easyunfold-unfold-calculate command line option": [[11, "cmdoption-easyunfold-unfold-calculate-arg-WAVEFUNC"], [11, "cmdoption-easyunfold-unfold-calculate-gamma"], [11, "cmdoption-easyunfold-unfold-calculate-ncl"], [11, "cmdoption-easyunfold-unfold-calculate-save-as"]], "easyunfold-unfold-effective-mass command line option": [[11, "cmdoption-easyunfold-unfold-effective-mass-band-filter"], [11, "cmdoption-easyunfold-unfold-effective-mass-emax"], [11, "cmdoption-easyunfold-unfold-effective-mass-emin"], [11, "cmdoption-easyunfold-unfold-effective-mass-extrema-detect-tol"], [11, "cmdoption-easyunfold-unfold-effective-mass-fit-label"], [11, "cmdoption-easyunfold-unfold-effective-mass-intensity-threshold"], [11, "cmdoption-easyunfold-unfold-effective-mass-m"], [11, "cmdoption-easyunfold-unfold-effective-mass-manual-extrema"], [11, "cmdoption-easyunfold-unfold-effective-mass-nocc"], [11, "cmdoption-easyunfold-unfold-effective-mass-npoints"], [11, "cmdoption-easyunfold-unfold-effective-mass-o"], [11, "cmdoption-easyunfold-unfold-effective-mass-plot"], [11, "cmdoption-easyunfold-unfold-effective-mass-plot-fit"], [11, "cmdoption-easyunfold-unfold-effective-mass-spin"]], "easyunfold-unfold-plot command line option": [[11, "cmdoption-easyunfold-unfold-plot-atoms"], [11, "cmdoption-easyunfold-unfold-plot-atoms-idx"], [11, "cmdoption-easyunfold-unfold-plot-cmap"], [11, "cmdoption-easyunfold-unfold-plot-dos"], [11, "cmdoption-easyunfold-unfold-plot-dos-atoms"], [11, "cmdoption-easyunfold-unfold-plot-dos-elements"], [11, "cmdoption-easyunfold-unfold-plot-dos-label"], [11, "cmdoption-easyunfold-unfold-plot-dos-orbitals"], [11, "cmdoption-easyunfold-unfold-plot-dpi"], [11, "cmdoption-easyunfold-unfold-plot-emax"], [11, "cmdoption-easyunfold-unfold-plot-emin"], [11, "cmdoption-easyunfold-unfold-plot-eref"], [11, "cmdoption-easyunfold-unfold-plot-gaussian"], [11, "cmdoption-easyunfold-unfold-plot-height"], [11, "cmdoption-easyunfold-unfold-plot-intensity"], [11, "cmdoption-easyunfold-unfold-plot-legend-cutoff"], [11, "cmdoption-easyunfold-unfold-plot-m"], [11, "cmdoption-easyunfold-unfold-plot-no-symm-average"], [11, "cmdoption-easyunfold-unfold-plot-no-total"], [11, "cmdoption-easyunfold-unfold-plot-npoints"], [11, "cmdoption-easyunfold-unfold-plot-o"], [11, "cmdoption-easyunfold-unfold-plot-orbitals"], [11, "cmdoption-easyunfold-unfold-plot-poscar"], [11, "cmdoption-easyunfold-unfold-plot-procar"], [11, "cmdoption-easyunfold-unfold-plot-scale"], [11, "cmdoption-easyunfold-unfold-plot-show"], [11, "cmdoption-easyunfold-unfold-plot-sigma"], [11, "cmdoption-easyunfold-unfold-plot-title"], [11, "cmdoption-easyunfold-unfold-plot-total-only"], [11, "cmdoption-easyunfold-unfold-plot-vscale"], [11, "cmdoption-easyunfold-unfold-plot-width"], [11, "cmdoption-easyunfold-unfold-plot-zero-line"]], "easyunfold-unfold-plot-projections command line option": [[11, "cmdoption-easyunfold-unfold-plot-projections-atoms"], [11, "cmdoption-easyunfold-unfold-plot-projections-atoms-idx"], [11, "cmdoption-easyunfold-unfold-plot-projections-cmap"], [11, "cmdoption-easyunfold-unfold-plot-projections-colours"], [11, "cmdoption-easyunfold-unfold-plot-projections-colourspace"], [11, "cmdoption-easyunfold-unfold-plot-projections-combined"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos-atoms"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos-elements"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos-label"], [11, "cmdoption-easyunfold-unfold-plot-projections-dos-orbitals"], [11, "cmdoption-easyunfold-unfold-plot-projections-dpi"], [11, "cmdoption-easyunfold-unfold-plot-projections-emax"], [11, "cmdoption-easyunfold-unfold-plot-projections-emin"], [11, "cmdoption-easyunfold-unfold-plot-projections-eref"], [11, "cmdoption-easyunfold-unfold-plot-projections-gaussian"], [11, "cmdoption-easyunfold-unfold-plot-projections-height"], [11, "cmdoption-easyunfold-unfold-plot-projections-intensity"], [11, "cmdoption-easyunfold-unfold-plot-projections-legend-cutoff"], [11, "cmdoption-easyunfold-unfold-plot-projections-m"], [11, "cmdoption-easyunfold-unfold-plot-projections-no-symm-average"], [11, "cmdoption-easyunfold-unfold-plot-projections-no-total"], [11, "cmdoption-easyunfold-unfold-plot-projections-npoints"], [11, "cmdoption-easyunfold-unfold-plot-projections-o"], [11, "cmdoption-easyunfold-unfold-plot-projections-orbitals"], [11, "cmdoption-easyunfold-unfold-plot-projections-poscar"], [11, "cmdoption-easyunfold-unfold-plot-projections-procar"], [11, "cmdoption-easyunfold-unfold-plot-projections-scale"], [11, "cmdoption-easyunfold-unfold-plot-projections-show"], [11, "cmdoption-easyunfold-unfold-plot-projections-sigma"], [11, "cmdoption-easyunfold-unfold-plot-projections-title"], [11, "cmdoption-easyunfold-unfold-plot-projections-total-only"], [11, "cmdoption-easyunfold-unfold-plot-projections-vscale"], [11, "cmdoption-easyunfold-unfold-plot-projections-width"], [11, "cmdoption-easyunfold-unfold-plot-projections-zero-line"]]}})
\ No newline at end of file
diff --git a/theory.html b/theory.html
index b619dfb..6f20ab3 100644
--- a/theory.html
+++ b/theory.html
@@ -195,8 +195,8 @@
-
-
- Si supercell with a displaced atom -
- MgO with atomic projections +
- Silicon with a displaced atom +
- MgO with atomic projections, effective masses & defects
- Disordered NaBiS2 with atomic/orbital projections & DOS plotting
- Si supercell using CASTEP
Contents
Tutorial#
+
+
Tip
+See the easyunfold YouTube tutorial for a quick overview of the theory of band structure unfolding, and a walkthrough of the calculation & analysis workflow with easyunfold.
The main goal of easyunfold is to make the band structure unfolding workflow easier to implement and
less error-prone. To generate an unfolded band structure, one typically needs to perform the following
steps: