Vibrational and thermodynamic properties

Scripts to compute, extract and save vibrational and thermodynamic properties datasets

Important

Numbers indicate the order in which the scripts should be executed. The first two scripts should be executed in the conda environment obtained using abipy_env.yml. These scripts will generate the necessary data needed to execute scripts numbered 3 and 4.

1. Convert abinit ddb file to phonopy format

   • This script generates required phonopy FORCE_CONSTANTS, BORN, POSCAR and supercell_POSCAR file using input ddb file.

2. Mean squared displacement data extraction and convergence tests

   • This script will run phonopy and extract mean squared displacement data for different mesh sizes, temperatures and mesh sizes.

All the following scripts should be executed in the ml_env environment used for ML model training. See the README to create this environment.

3. Extract maximum project force constant - max_pfc

   • Script will extract and save maximum of projected force constant dataset.

4. Extract converged MSD values for all(mean of unique sites), max and mean @ 300 and 600K

   • Uses the output of Mean squared displacement data extraction and convergence tests script to extract the MSD dataset.

5. Read and extract H, S, U, Cv @ 25, 305 and 705 K

   • Saves the H,S,U,Cv dataset for 25, 305 and 705K.

6. Read and extract last phonon dos peak frequency (cm^{-1})

   • Extracts and saves the last phonon dos peak dataset.

• Convert abinit ddb file to phonopy format
• Mean squared displacement data extraction and convergence tests
• Extract maximum project force constant - max_pfc
• Extract converged MSD values for all(mean of unique sites), max and mean @ 300 and 600K
• Read and extract H, S, U, Cv @ 25, 305 and 705 K
• Read and extract last phonon dos peak frequency (\(cm^{-1}\))