1. Installation

1.1. Requirements

Auto-kappa requires the following packages. Python packages are installed automatically during setup, but VASP and ALAMODE must be installed separately.

  • VASP (≥ ver.6.3)

  • ALAMODE (alm and anphon commands: ver.1.4-1.5)

  • Phonopy

  • Pymatgen

  • ASE

  • Custodian

  • Spglib

  • SeeK-path

1.2. Preparation

For phonon calculations using auto-kappa, the alm, anphon, and vasp commands, as well as the VASP_PP_PATH environment variable, are required.

VASP and ALAMODE

Auto-kappa requires vasp, alm, and anphon commands. Please install VASP and ALAMODE in advance.

ALAMODE requires Eigen, BOOST, and Spglib. These packages must be installed before installing ALAMODE. Note that ALAMODE may not be compatible with the latest versions of these packages. You may need to install older versions to ensure compatibility.

VASP_PP_PATH variable

To enable ASE to access the pseudopotential (POTCAR) files of VASP, set the VASP_PP_PATH variable in your shell configuration file, such as ~/.bash_profile. See the ASE documentation for details.

export VASP_PP_PATH=$HOME/(directory containing ``potpaw_PBE``)

potpaw_PBE.54.tar.gz or potpaw_PBE.64.tar.gz supposed to be expanded in potpaw_PBE.

PhononDB (optional)

While auto-kappa can perform phonon calculations solely from a structure file (e.g., POSCAR, CIF), it can also utilize parameters from PhononDB. To use the parameters from PhononDB, download the data from HERE.

1.3. Installation

1. Create a virtual Python environment

The following example creates a virtual environment named kappa in the .venv directory using python -m venv. Alternatively, you may use conda or other tools to create a virtual environment, depending on your preference.

(mkdir ~/.venv)
cd ~/.venv
python -m venv kappa
source ./kappa/bin/activate

To set kappa as the default, add the following line in .bash_profile.

source ~/.venv/kappa/bin/activate

2. Download the code

git clone git@github.com:masato1122/auto-kappa.git

Update and install the code:

cd ./auto-kappa
git pull
sh ./install.sh

After completing the process, verify the installation:

akrun -h