Vise

https://kumagai-group.github.io/vise/
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Vise is a VASP Integrated Supporting Environment that helps users generate input files for...
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### Create Absorption Coefficient Input Files

Source: https://kumagai-group.github.io/vise/tutorial_band_dos.html

Use this command to generate input files for the calculation of the absorption coefficient.

```bash
vise vs -t dielectric_function
```

--------------------------------

### Create Static and Ionic Dielectric Constant Input Files (DFPT)

Source: https://kumagai-group.github.io/vise/tutorial_band_dos.html

Generate input files for calculating the static and ionic dielectric constant using the DFPT method.

```bash
vise vs -t dielectric_dfpt
```

--------------------------------

### Create Static and Ionic Dielectric Constant Input Files (Finite Field)

Source: https://kumagai-group.github.io/vise/tutorial_band_dos.html

Generate input files for calculating the static and ionic dielectric constant using the finite field method.

```bash
vise vs -t dielectric_finite_field
```

--------------------------------

### Customize POTCAR and INCAR with vise

Source: https://kumagai-group.github.io/vise/tutorial_input_set.html

Specify custom POTCAR sets (e.g., `Mg_pv`) and INCAR settings (e.g., `ALGO All`) using command-line arguments with `vise vs`.

```bash
vise vs --potcar Mg_pv -uis ALGO All

```

--------------------------------

### Set IncarSettingsGenerator Options with vise

Source: https://kumagai-group.github.io/vise/tutorial_input_set.html

Use the --options argument to set parameters for IncarSettingsGenerator, such as cutoff_energy and only_even_num_kpts.

```bash
vise vs --options cutoff_energy 1000 only_even_num_kpts True

```

--------------------------------

### Generate VASP Input Files with vise

Source: https://kumagai-group.github.io/vise/tutorial_input_set.html

Use the `vise vs` command to generate INCAR, POTCAR, and KPOINTS files. This is the default command for setting up VASP inputs.

```bash
vise vs

```

--------------------------------

### Create Density of States Input Files

Source: https://kumagai-group.github.io/vise/tutorial_band_dos.html

Use this command to generate input files for density of states calculations.

```bash
vise vs -t dos
```

--------------------------------

### Create Band Structure Input Files

Source: https://kumagai-group.github.io/vise/tutorial_band_dos.html

Use this command to generate input files for band structure calculations. Ensure you cite the seekpath paper if using plots for publication.

```bash
vise vs -t band
```

--------------------------------

### Retrieve POSCAR using Vise CLI

Source: https://kumagai-group.github.io/vise/tutorial_preparation_poscar.html

Fetch POSCAR files directly from the Materials Project database using the Vise command-line tool with a given MP ID.

```bash
vise gp -m mp-2857

```

--------------------------------

### Generate VASP Input Files with vise

Source: https://kumagai-group.github.io/vise/vise_api.html

Use this snippet to generate VASP input files programmatically. It requires pymatgen and vise libraries. You can customize the structure, task type, and POTCAR settings.

```python
from pathlib import Path

from pymatgen.core import Structure, Lattice

from vise.input_set.input_options import CategorizedInputOptions
from vise.input_set.vasp_input_files import VaspInputFiles
from vise.input_set.task import Task
from vise.input_set.xc import Xc

structure = Structure(Lattice.cubic(1), ["Mg", "O"], [[0.0]*3, [0.5]*3])

categorized_input_options = CategorizedInputOptions(
            structure=structure,
            task=Task.band,
            xc=Xc.pbe,
            overridden_potcar={"Mg": "Mg_pv"})

input_files = VaspInputFiles(categorized_input_options, overridden_incar_settings={"NSW": 20})
input_files.create_input_files(dirname=Path("."))


```

--------------------------------

### Generate POSCAR using pymatgen

Source: https://kumagai-group.github.io/vise/tutorial_preparation_poscar.html

Use pymatgen to create a basic structure and write VASP input files. Ensure your PMG_MAPI_KEY is set in .pmgrc.yaml.

```python
from pymatgen.io.vasp.sets import VaspInputSet
from pymatgen.core import Structure, Lattice
from pymatgen.io.vasp.sets import MPRelaxSet
s = Structure(Lattice.cubic(1), ["H", "He"], [[0.0]*3, [0.5]*3])
vasp_set = MPRelaxSet(s)
vasp_set.write_input(".")

```

--------------------------------

### Evaluate Band Edge Positions

Source: https://kumagai-group.github.io/vise/tutorial_band_dos.html

Calculate band-edge positions, including the band gap.

```bash
vise be
```

--------------------------------

### Set XC functional and INCAR parameters in vise.yaml

Source: https://kumagai-group.github.io/vise/tutorial_vise_yaml.html

Configure the XC functional and INCAR parameters by setting keys like `xc` and `user_incar_settings` in your `vise.yaml`. This allows for fine-tuning of calculation settings.

```yaml
xc: hse
user_incar_settings:
    LASPH: False
```

--------------------------------

### Calculate Effective Masses and Carrier Concentrations

Source: https://kumagai-group.github.io/vise/tutorial_properties.html

Use the `vise em` command to calculate effective masses. The `-c` option specifies the carrier concentration in base-10 exponential form (e.g., 17 for 10^17 cm^-3).

```bash
vise em -c 17 19
```

--------------------------------

### Plot Absorption Coefficient

Source: https://kumagai-group.github.io/vise/tutorial_band_dos.html

Generate a plot for the absorption coefficient calculation.

```bash
vise pa
```

--------------------------------

### Plot Band Structure

Source: https://kumagai-group.github.io/vise/tutorial_band_dos.html

Generate a plot of the band structure from calculation results.

```bash
vise pb -f band.pdf
```

--------------------------------

### FireTask for Writing VASP Inputs

Source: https://kumagai-group.github.io/vise/vise_api.html

This Python snippet defines a FireTask for FireWorks to write VASP input files. It uses CategorizedInputOptions and VaspInputFiles from the vise library. Ensure 'structure', 'task', and 'xc' are available in the Firetask spec.

```python
from pathlib import Path

from fireworks import FiretaskBase, explicit_serialize
from vise.input_set.input_options import CategorizedInputOptions
from vise.input_set.vasp_input_files import VaspInputFiles

@explicit_serialize
class WriteVaspInputsTask(FiretaskBase):

    required_params = ["task", "xc"]
    optional_params = ["input_options", "overridden_incar_settings"]

    def run_task(self, fw_spec):
        categorized_input_options = CategorizedInputOptions(
            structure=fw_spec["structure"],
            task=self["task"],
            xc=self["xc"],
            **self.get("input_options", {}))

        input_files = VaspInputFiles(categorized_input_options,
                                     self.get("overridden_incar_settings", {}))
        input_files.create_input_files(dirname=Path("."))


```

--------------------------------

### Plot Density of States

Source: https://kumagai-group.github.io/vise/tutorial_band_dos.html

Generate a plot of the density of states from calculation results.

```bash
vise pd -f dos.pdf
```

--------------------------------

### Override POTCAR set in vise.yaml

Source: https://kumagai-group.github.io/vise/tutorial_vise_yaml.html

Specify custom POTCAR files by listing their names under `overridden_potcar` in your `vise.yaml`. Vise will use these instead of the default POTCARs.

```yaml
overridden_potcar: Mg_pv O_h
```
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