Pseudopotentials

• LDA pseudopotential files :
  • Troullier-Martins pseudopotentials for most of the elements in the periodic table, generated by A. Khein and D.C. Allan
  • Goedecker-Teter-Hutter pseudopotentials for selected elements
  • Hartwigsen-Goedecker-Hutter pseudopotentials for most of the elements in the periodic table.
  • Another Web site with the Hartwigsen-Goedeker-Hutter pseudopotentials
  • Teter "extended norm-conserving" pseudopotentials for selected elements
  • Fritz-Haber-Institute (FHI) pseudopotentials for selected elements (Troullier-Martins scheme)
  • LDA core-hole pseudopotential files for selected elements
• GGA (PBE) pseudopotential files :
  • Fritz-Haber-Institute (FHI) pseudopotentials for selected elements (Troullier-Martins scheme)
  • Hartwigsen-Goedeker-Hutter pseudopotentials for more than 40 elements in the periodic table, from M. Krack, see Theor. Chem. Acc. 114, 145 (2005)
  • Hartwigsen-Goedecker-Hutter pseudopotentials for selected elements
• GGA (HCTH 120 ixc=17 ) pseudopotential files :
  • Hartwigsen-Goedeker-Hutter pseudopotentials for several elements in the periodic table, from M. Krack, see Theor. Chem. Acc. 114, 145 (2005)
• GGA (HCTH 470 ixc=27 ) pseudopotential files :
  • Hartwigsen-Goedeker-Hutter pseudopotentials for several elements in the periodic table, from M. Krack, see Theor. Chem. Acc. 114, 145 (2005)
• Programs to generate pseudopotentials :
  • The Atomic Pseudopotential Engine
  • The OPIUM pseudopotentials generator
  • How to generate pseudopotentials using the FHI (FHI98PP) code ?
  • J.L. Martins pseudopotentials generator and Martins2Abinit tool: generating non-relativistic, scalar-relativistic and SPIN_ORBIT Troullier-Martins pseudopotentials