tutorial.aims

Some basic FHI-aims tutorials

Preparation

Create virtual environment

python -m venv venv
source venv/bin/activate(.csh/.fish)

Install clims

pip install clims

pip install https://github.com/flokno/tools.tdep/archive/main.zip

get structure from materials project, e.g., https://next-gen.materialsproject.org/materials/mp-1007824
Convert structure to FHI-aims input structure geometry.in:
```
ase convert GaN.poscar geometry.in
```
Check the geometry
```
ase_geometry_info geometry.in
```
Create a primitive cell according to SPGlib standard:
```
ase_geometry_refine --primitive geometry.in
```
Create relaxation input file
```
clims-prepare-run --relax
```

Run aims.

Some basic FHI-aims tutorials

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