README.md

Parsing

Here you find instructions on how to parse forces and displacements from different force engines to generate the input files for TDEP.

The most convenient way is to use the script tdep_parse_output from tdeptools, which uses the Atomic Simulation Environment (ASE) and supports all codes supported by ASE – see a complete list here.

The basic command is

tdep_parse_output /path/to/your/files/file1 /path/to/your/files/file2 ... --format FORMAT --temperature TEMPERATURE

Where --format specifies the IO format to be used, and --temperature is used to specify the simulation temperature. This is important for free energy calculations.

Tutorials

• FHI-aims
• Quantum Espresso

Prerequisites

• TDEP tools are installed