clupan (version 0.7) in English

• 1. Overview of CLUPAN
  • 1.1. Cluster expansion method and thermodynamic calculations using CLUPAN
  • 1.2. Framework of CLUPAN
  • 1.3. Examples of calculations by using CLUPAN
• 2. Installation and basic settings
  • 2.1. Download
  • 2.2. Required libraries
  • 2.3. Compilation
  • 2.4. Basic settings
• 3. Input files and output files
  • 3.1. UPOSCAR
  • 3.2. UPOTCAR
  • 3.3. position.out
  • 3.4. of.out
  • 3.5. ENERGY
  • 3.6. CORRELATION
  • 3.7. WEIGHT
  • 3.8. ECI
  • 3.9. VARIANCE
  • 3.10. MEAN
  • 3.11. path_data
• 4. Preparation of initial structures for DFT calculations
  • 4.1. mkposcar
  • 4.2. MKPOS.in
• 5. Search for independent clusters
  • 5.1. cluster
  • 5.2. CE.in
• 6. Calculation of correlation functions
  • 6.1. correlation
  • 6.2. CE.in
• 7. Estimation of effective cluster interaction
  • 7.1. Theoretical backgrounds
  • 7.2. lsf
  • 7.3. wlsf
  • 7.4. LS.in
  • 7.5. statistic
  • 7.6. STAT.in
• 8. Optimization of clusters
  • 8.1. Theoretical backgrounds
  • 8.2. gasa
  • 8.3. wgasa
  • 8.4. GASA.in
• 9. Structure selection for DFT calculations
  • 9.1. Theoretical backgrounds
  • 9.2. search_poscar_variance
  • 9.3. MKPOS.in
  • 9.4. variance_energy
  • 9.5. variance_stpop
• 10. Ground state search
  • 10.1. gss
  • 10.2. GS.in
• 11. Calculation of thermodynamic quantities using Monte Carlo (MC) simulation
  • 11.1. Theoretical backgrounds
  • 11.2. cmc
  • 11.3. gcmc
  • 11.4. MC.in
• 12. Calculation of grand potential using thermodynamic integration
  • 12.1. Theoretical backgrounds
  • 12.2. ti
  • 12.3. lte
  • 12.4. TI.in
  • 12.5. LTE.in
• 13. Tutorials