Pt/MgO

Note

This project is under active development.

Contents

• Overview
• Bulk Calculations
  • Overview
  • K-point convergence
    • Overview
    • Vasp Parameters
  • ENCUT convergence testing
    • Overview
    • Encut Convergence
    • Computational Cost Data
  • Convergence Criteria - EDIFF & EDIFFG
    • Overview
    • References
  • SIGMA and ISMEAR
    • Overview
    • Effect of SIGMA and ISMEAR
    • Computational Expense
  • 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
    • Overview
    • Supercell
    • Method for iteratively solving the KS equations
    • Method for optimization of nuclear positions
    • Encut
    • K-Point
    • EDIFF and EDIFFG
  • References
    • Overview
    • References