How do I get the SIESTA binary?
The SIESTA binary for your operating system is now available for direct download from within ASAP.
Try the free trial version of ASAP. If you have custom requirements, don’t hesitate to contact us.
Where do I find SIESTA pseudopotentials and basis sets?
SIESTA pseudopotentials are available for all elements directly in ASAP.
ASAP utilizes a psf and psml database that automatically selects the appropriate pseudopotential for each element.
Additionally, several pseudopotentials in psf format have been optimized using a procedure specifically designed to generate high-quality and highly transferable pseudopotentials. These pseudopotentials are created by minimizing the differences between the pseudopotential and all-electron energies across different electronic configurations.
On top of these optimized pseudopotentials, the basis sets have been specifically created and optimized for them. The optimization of the basis sets is based on minimizing the average energy of a dimer system across various interatomic distances. This approach ensures the generation of transferable basis sets that provide excellent performance in different environments, including both molecules and bulk systems.
The pseudopotentials were generated and optimized using the GGA-PBE approximation. We strongly recommend using each pseudopotential with its corresponding basis set to avoid unphysical system behavior.
Try the free trial version of ASAP.