Pt/MgO
Note
This project is under active development.
Contents
- Overview
- Bulk Calculations
- Overview
- K-point convergence
- ENCUT convergence testing
- Convergence Criteria - EDIFF & EDIFFG
- SIGMA and ISMEAR
- Functional Benchmarking
- Overview
- Properties - Physical Accuracy
- Types of functionals
- Functional Selection
- LDA
- B3LYP
- PBE - Perdew-Burke-Ernzerhof
- RPBE - Revised Perdew-Burke-Ernzerhof
- PBEsol
- SCAN - Strongly Constrained and Appropriately Normed Semilocal Density Functional
- HSE - Heyd-Scuseria-Ernzerhof
- RPA - Random Phase Approximation
- BEEF-vdw
- References
- Numerical Errors
- References