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