High-efficiency atomic orbital data for first-principles calculations of large atomic systems

Two different optimization algorithms were employed in this construction, using wave function data calculated by the plane-wave basis as reference states, to generate atomic orbital data suitable for three sets of norm-conserving pseudopotentials across 68 elements.

To meet the requirements for different computational speeds and accuracies, we adopted a hierarchical optimization approach, starting with low-precision orbitals and gradually improving them to higher precision. This approach enabled the batch generation of data with various basis set sizes. In addition, systematic tests were conducted to ensure data quality, using metrics such as equations of state and bond length-energy relationship curves.