Volkov-da / curie_calculator

Magnetic critical temperature Calculator

Magnetic critical temperature Calculator 🧲

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💻 Installation

Code is currently under development. Now it working fine for few materials (e.g EuO).

git clone --recursive https://github.com/Volkov-da/curie_calculator.git

1. ./install.sh

2. python -m venv .venv

3. source .venv/bin/activate

4. pip install -r requirements.txt

if needed:

chmod +x install.sh

chmod +x src/curie_calculator.py

Export path to enumlib and curie_calculator executables (you might need to specify absolute path): Add this to your .bashrc or .zshrc file. Also, it might be useful to create an alias for running a python script.

export PATH="home/username/curie_calculator/enumlib/src:$PATH"
export PATH="/home/username/curie_calculator/src:$PATH"
alias curie_calculator='python ~/curie_calculator/src/stat_file_builder.py'

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🧭 How to run examples

To run any example, you simply need a POSCAR file in the folder. Also, it is important to have automated access to pseudopotential (POTCAR) files used in VASP (i.e., POT_GGA_PAW_PBE or POT_LDA_PAW folders). For these purposes please check how to use .pmgrc.yaml file.

cd examples/EuO_test
curie_calculator