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zaxyY@WdvGU+Lk7uiXoFOD+4-AuH5%Rtgem@Upy8<#8PT494+YK0VjV!Tzzqt81)B_ z6IcA>*Ej2u(>DhuZz8Om4>3qGD%Q^B+nr;~x@80zS=ri(ipPM3*P4K}hWbOM5S6!j z!$jf0d`fC6=*9bu0`>vDbRLy_VEz|3cT4mZGCw*(`^nCZC&P^ljv-p(yn%UFsgwsF zw|(ug;>nS3ENyHqhQCp{u)3^W0VgboCoj0|+SvmVhE7@-o~KiiDQbrY44$ak%ugm7 zdH3}5?iCDp?H((Ksx}tyEqjEDhMc@6Ps04i`@5BuMDCJ|~8g`$i5uiJt2 j{1HR;|C^7jlf3#M{7{eNE1X=9LfyKdrkIa0dGdb&RawvW literal 0 HcmV?d00001 diff --git a/_sources/examples/example_mgo.md b/_sources/examples/example_mgo.md index 51697fa..c9c500e 100644 --- a/_sources/examples/example_mgo.md +++ b/_sources/examples/example_mgo.md @@ -1,4 +1,4 @@ -# MgO with atomic projections +# MgO with atomic projections, effective masses & defects :::{note} The files needed for this example are provided in the @@ -23,6 +23,8 @@ Similar plots can be generated for unfolded band structures. However, because th function itself contains both the *location* of the band and its *intensity*, adding a third dimension of information (atomic projection) can be tricky to visualise. +## 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](https://smtg-Bham.github.io/easyunfold/examples/example_si222.html). @@ -109,6 +111,7 @@ There are _many_ customisation options available for the plotting functions in ` `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. @@ -163,3 +166,87 @@ The results can unreliable for systems with little or no band gaps and those wit :::{tip} 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](https://youtu.be/9zeABbd1r1U?si=Oix3Bamiw8DZaMO4), 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](https://youtu.be/9zeABbd1r1U?si=Oix3Bamiw8DZaMO4). + +### Step 1. Defect Supercell Generation +For this, we can use the [`doped`](https://doped.readthedocs.io/en/latest) defect package as shown in the tutorial: + +```python +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: + +```python +from doped.vasp import DefectsSet + +ds = DefectsSet(defect_gen) +ds.write_files(unperturbed_poscar=True) +``` + +:::{tip} +See the [`doped`](https://doped.readthedocs.io) tutorials [here](https://doped.readthedocs.io/en/latest/Tutorials.html) if you're interested in using it for defect calculations. +::: + +### 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`: + +```bash +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: + +```bash +easyunfold unfold calculate WAVECAR +``` + +and then plot the unfolded band structure with atomic projections: + +```bash +easyunfold unfold plot-projections --intensity 60 --dos vasprun.xml.gz --gaussian 0.03 --atoms="Mg,O" --combined --scale 40 --no-total +``` + +```{figure} ../../examples/MgO/v_O_0_YT_tutorial/unfold.png +:width: 800 px +:alt: Neutral oxygen vacancy in MgO + +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](https://github.com/SMTG-Bham/easyunfold/tree/main/examples/MgO/v_O_0_YT_tutorial) folder. +::: \ No newline at end of file diff --git a/_sources/examples/example_si222.md b/_sources/examples/example_si222.md index 73b835f..fbc0e60 100644 --- a/_sources/examples/example_si222.md +++ b/_sources/examples/example_si222.md @@ -1,4 +1,4 @@ -# 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. diff --git a/_sources/index.md b/_sources/index.md index b0609ce..3214a1f 100644 --- a/_sources/index.md +++ b/_sources/index.md @@ -25,6 +25,10 @@ For the methodology of supercell band unfolding, see |:-------------------------------------------------------------------------------------------:|:---------------------------------------------------------------------------:| | | | +:::{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 @@

  • Installation
  • Tutorial
  • Examples diff --git a/apidocs/easyunfold/easyunfold.effective_mass.html b/apidocs/easyunfold/easyunfold.effective_mass.html index 3ee4397..73dd455 100644 --- a/apidocs/easyunfold/easyunfold.effective_mass.html +++ b/apidocs/easyunfold/easyunfold.effective_mass.html @@ -193,8 +193,8 @@
  • Installation
  • Tutorial
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  • Examples diff --git a/apidocs/easyunfold/easyunfold.unfold.html b/apidocs/easyunfold/easyunfold.unfold.html index 11fe291..98de0c0 100644 --- a/apidocs/easyunfold/easyunfold.unfold.html +++ b/apidocs/easyunfold/easyunfold.unfold.html @@ -195,8 +195,8 @@
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  • Examples diff --git a/apidocs/easyunfold/easyunfold.utils.html b/apidocs/easyunfold/easyunfold.utils.html index 0647111..bbce049 100644 --- a/apidocs/easyunfold/easyunfold.utils.html +++ b/apidocs/easyunfold/easyunfold.utils.html @@ -192,8 +192,8 @@
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  • Examples diff --git a/apidocs/easyunfold/easyunfold.wavecar.html b/apidocs/easyunfold/easyunfold.wavecar.html index d3298cb..7384a7d 100644 --- a/apidocs/easyunfold/easyunfold.wavecar.html +++ b/apidocs/easyunfold/easyunfold.wavecar.html @@ -195,8 +195,8 @@
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  • Examples diff --git a/apidocs/easyunfold/easyunfold.wavefun.html b/apidocs/easyunfold/easyunfold.wavefun.html index 0de5f91..e5aa7c2 100644 --- a/apidocs/easyunfold/easyunfold.wavefun.html +++ b/apidocs/easyunfold/easyunfold.wavefun.html @@ -193,8 +193,8 @@
  • Installation
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  • Examples diff --git a/apidocs/index.html b/apidocs/index.html index 2bebac5..ae5f504 100644 --- a/apidocs/index.html +++ b/apidocs/index.html @@ -193,8 +193,8 @@
  • Installation
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  • Examples diff --git a/cli.html b/cli.html index f7b506d..480ba59 100644 --- a/cli.html +++ b/cli.html @@ -193,8 +193,8 @@
  • Installation
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  • Examples diff --git a/examples.html b/examples.html index 04ce075..d8af697 100644 --- a/examples.html +++ b/examples.html @@ -47,7 +47,7 @@ - + @@ -193,8 +193,8 @@
  • Installation
  • Tutorial
  • Examples @@ -390,8 +390,8 @@

    Exampleshere.

    @@ -423,7 +423,7 @@

    Examples

    next

    -

    Si supercell with a displaced atom

    +

    Silicon with a displaced atom

     diff --git a/examples/example_mgo.html b/examples/example_mgo.html index 7137824..bb5e4ba 100644 --- a/examples/example_mgo.html +++ b/examples/example_mgo.html @@ -9,7 +9,7 @@ - MgO with atomic projections — easyunfold + MgO with atomic projections, effective masses & defects — easyunfold @@ -48,7 +48,7 @@ - + @@ -193,8 +193,8 @@
  • Installation
  • Tutorial
  • Examples @@ -358,7 +358,9 @@ `); - +

    • @@ -369,11 +371,28 @@
    -

    MgO with atomic projections

    +

    MgO with atomic projections, effective masses & defects

    @@ -383,8 +402,8 @@

    MgO with atomic projections

    -
    -

    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!

    +
    +

    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)
+
    +
    +
    +

    Tip

    +

    See the doped tutorials here if you’re interested in using it for defect calculations.

    +
    +
    +
    +

    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
+
    +
    +
    +Neutral oxygen vacancy in MgO +
    +

    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.

    +
    +
    +
    @@ -543,7 +644,7 @@

    MgO with atomic projections

    previous

    -

    Si supercell with a displaced atom

    +

    Silicon with a displaced atom

     MgO with atomic projections +
    + + +
    +
    + Contents +
    +
    + +
    diff --git a/examples/example_nabis2.html b/examples/example_nabis2.html index 13db6df..84b3e45 100644 --- a/examples/example_nabis2.html +++ b/examples/example_nabis2.html @@ -50,7 +50,7 @@ - + @@ -195,8 +195,8 @@
  • Installation
  • Tutorial
  • Examples @@ -675,7 +675,7 @@

    \(lm\)-decomposed Orbital

    previous

    -

    MgO with atomic projections

    +

    MgO with atomic projections, effective masses & defects

    Installation

  • Tutorial
  • Examples @@ -485,7 +485,7 @@

    Perform band unfolding

    Output:

    -Spectral function +Spectral function

    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 @@ -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 +Spectral function

    Spectral function of the unfolded bands.#

    @@ -616,7 +616,7 @@

    What happens if symmetry is not properly taken into account?

    next

    -

    MgO with atomic projections

    +

    MgO with atomic projections, effective masses & defects

     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 @@ -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
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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, 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"easyunfold.unfold.UnfoldKSet.expand_pc_kpoints"]], "find_k_from_k() (in module easyunfold.unfold)": [[5, "easyunfold.unfold.find_K_from_k"]], "find_k_index() (easyunfold.unfold.unfold method)": [[5, "easyunfold.unfold.Unfold.find_K_index"]], "from_atoms() (easyunfold.unfold.unfoldkset class method)": [[5, "easyunfold.unfold.UnfoldKSet.from_atoms"]], "from_file() (easyunfold.unfold.unfoldkset class method)": [[5, "easyunfold.unfold.UnfoldKSet.from_file"]], "generate_sc_kpoints() (easyunfold.unfold.unfoldkset method)": [[5, "easyunfold.unfold.UnfoldKSet.generate_sc_kpoints"]], "get_band_weight_sets() (easyunfold.unfold.unfoldkset method)": [[5, "easyunfold.unfold.UnfoldKSet.get_band_weight_sets"]], "get_kpoint_distances() (easyunfold.unfold.unfoldkset method)": [[5, "easyunfold.unfold.UnfoldKSet.get_kpoint_distances"]], "get_ovlap_g() (easyunfold.unfold.unfold method)": [[5, "easyunfold.unfold.Unfold.get_ovlap_G"]], "get_spectral_function() (easyunfold.unfold.unfoldkset method)": [[5, "easyunfold.unfold.UnfoldKSet.get_spectral_function"]], "get_spectral_weights() (easyunfold.unfold.unfoldkset method)": [[5, "easyunfold.unfold.UnfoldKSet.get_spectral_weights"]], "get_symmetry_dataset() (in module easyunfold.unfold)": [[5, "easyunfold.unfold.get_symmetry_dataset"]], "get_vbm_cbm() (easyunfold.unfold.unfold method)": [[5, "easyunfold.unfold.Unfold.get_vbm_cbm"]], "has_averaged_spectral_weights (easyunfold.unfold.unfoldkset property)": [[5, "easyunfold.unfold.UnfoldKSet.has_averaged_spectral_weights"]], "is_calculated (easyunfold.unfold.unfoldkset property)": [[5, "easyunfold.unfold.UnfoldKSet.is_calculated"]], "load_procars() (easyunfold.unfold.unfoldkset method)": [[5, "easyunfold.unfold.UnfoldKSet.load_procars"]], "make_kpath() (in module easyunfold.unfold)": [[5, "easyunfold.unfold.make_kpath"]], "nkpts_expand (easyunfold.unfold.unfoldkset property)": [[5, "easyunfold.unfold.UnfoldKSet.nkpts_expand"]], "nkpts_orig (easyunfold.unfold.unfoldkset property)": [[5, "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": 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(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, 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  • 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 @@ -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: