ABACUS Pseudopot-Nao Square provides Pseudopotentials with Numerical atomic orbitals combination test

Pseudopotential tests

Test information

  • element: Gd
  • pseudopotential type: Gd
  • DFT XC (exchange-correlation) functional: Perdew-Burke-Ernzerhof (PBE)
  • software: ABACUS (version: latest commit)

Test results

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ABACUS (Atomic-orbital Based Ab-initio Computation at UStc) Pseudopot (pseudopotential)-Nao (numerical atomic orbital) Square (APNS) is a project for continuously generating pseudopotential and numerical atomic orbital test data for ABACUS user. The project is based on the ABACUS project, which is a high-performance ab initio simulation software for electronic structure calculation.