On this page you can find pseudopotental files, and corresponding optimized atomic basis sets for ABACUS.

Although the basis sets presented on this page have been carefully tested, they are provided without warranty. Users should test them adequately before using them in their applications.

Currently ABACUS supports norm-conserving pseudopotentials in the format of UPF, which is the standard pseudopotential format for Quantum ESPRESSO. Especially ABACUS supports SG15 pseudopotentials developed by M. Schlipf and F. Gygi.

SG15 optimized Norm-Conserving Vanderbilt (ONCV) multi-projector pseudopotentials, officially released in this website:

http://www.quantum-simulation.org/potentials/sg15_oncv/ ,

include most elements in the periodic table. For details of the construction and testing of the pseudopotential please refer to: M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) . This pseudopotential is licensed under the Creative Commons Attribution-ShareAlike 4.0 International License.

You can download the compressed packages for pseudopotentials and basis sets by clicking the following links:

Dojo-NC-FR : Dojo norm-conserving fully-relativistic pseudopotentials and optimized DZP atomic orbitals.

SG15-V1.0_Pseudopotential.zip : ONCV type of multi-projector pseudopotentials for PBE GGA functional.

SG15-V1.0__StandardOrbitals-V2.0.zip : Standard atomic orbitals hierarchically optimised for SG15-V1.0 pseudopotential by using the "PyTorch-Gradient" minimization methods and incorporating the gradients of reference wavefunctions [1]. These orbitals are more accurate and suited to DFT+U calculations.

SG15-V1.0__AllOrbitals-V2.0.zip : All atomic orbitals hierarchically optimised for SG15-V1.0 pseudopotential by using the "PyTorch-Gradient" minimization methods and incorporating the gradients of reference wavefunctions [1]. These orbitals are more accurate and suited to DFT+U calculations.

SG15-V1.0__Orbitals-V1.0.zip : Old atomic orbitals generated for SG15-V1.0 pseudopotential by using the "Simulated Annealing" minimization methods [2]. These orbitals are widely used before the release of above version 2.0 atomic orbital basis sets.

" Important: Note that the atomic bases are optimized for particular pseudopotentials, which means that when a pseudopotential changes, the atomic bases must be regenerated. When use an atomic basis set, one should choose the bases with reference energy that is closest to the one used in the calculations. "

We also optimized the atomic bases for some old pseudopotentials, with only single-projector. Available elements are shown in the following picture. One can download the pseudopotentials and corresponding atomic bases from: Traditional_PP_Orb.zip

[1] Peize Lin, Xinguo Ren and Lixin He, Strategy for constructing compact numerical atomic orbital basis sets by incorporating the gradients of reference wavefunctions, Phys. Rev. B 103, 235131 (2021).

[2] Mohan Chen, Guang-Can Guo, and Lixin He, Systematically improvable optimized atomic sets for ab initio calculations, J. Phys.: Condens. Matter 22, 445501 (2010).