write_potcar

Writing POTCAR file from POSCAR

Functions

poscar2potcar()

Function to generate the POTCAR file based on the element potentials provided in config.json file.

write_potcar.poscar2potcar()

Function to generate the POTCAR file based on the element potentials provided in config.json file.

If config.json file is present in the current directory or its parent directory, the function retrieves the potential dictionary from the ‘pseudo’ key in the config.json file.

If the config.json file is not found, a message indicating the absence of the ‘pseudo’ keyword is displayed.

The function reads the POSCAR file to determine the elements present in the structure and generates the corresponding POTCAR file based on the potential dictionary.