Welcome to abICS’s documentation!

Contents:

• 1. About abICS
  • 1.1. What is abICS ?
  • 1.2. Developers
  • 1.3. Version information
  • 1.4. License
  • 1.5. Copyright
• 2. Install
  • 2.1. Download
  • 2.2. Prerequisites
  • 2.3. Directory structure
  • 2.4. Install
• 3. Basic Usage
  • 3.1. Prepare a reference file
  • 3.2. Make an input file of abICS
  • 3.3. Execution
  • 3.4. Tips for the number of MPI processes
  • 3.5. Comments on MPI implementation
• 4. Tutorial
  • 4.1. Calculation of the degree of inversion of Mg, Al atoms in an ionic crystal MgAl2O4
• 5. Input Files Format
  • 5.1. [replica] section
  • 5.2. [solver] section
  • 5.3. [observer] section
  • 5.4. [config] section
• 6. Output Files Format
  • 6.1. structure.XXX.vasp
  • 6.2. minE.vasp
  • 6.3. obs.dat
  • 6.4. obs_save.npy
  • 6.5. kT_hist.npy
  • 6.6. Trank_hist.npy
• 7. References
• 8. Acknowledgement
• 9. Contacts

Indices and tables

• Index

• Module Index

• Search Page