5. Input Files Format

The input file of abICS is constructed by the following four sections:

1. [replica] section Specify the parameters of the replica exchange Monte Carlo part, such as the number of replicas, the temperature range, and the number of Monte Carlo steps.

2. [solver] section Specify the parameters for the (first principle calculation) solver, including the type of solver (VASP, QE,…), the path to the solver, and the directory containing immutable input files.

3. [observer] section Specify the type of physical quantity to be calculated.

4. [config] section Specify the configuration of the alloy, etc.

The following sections describe the detail of each section.

• 5.1. [replica] section
• 5.2. [solver] section
• 5.3. [observer] section
• 5.4. [config] section