How do I get the SIESTA and Quantum ESPRESSO binary?
The SIESTA binary for your operating system is now available for direct download from within ASAP, go Help–>Install Siesta…
Similarly you can download Quantum ESPRESSO binary directly from ASAP using the designed widget, Help–>Install Quantum Espresso…
Try the free trial version of ASAP. If you have custom requirements, don’t hesitate to contact us.
The ASAP user manual is available at https://docs.simuneatomistics.com/.
Where do I find SIESTA and Quantum ESPRESSO pseudopotentials?
SIESTA and Quantum ESPRESSO pseudopotentials are available for all elements directly in ASAP.
ASAP uses PSF and PSML databases that automatically select the appropriate pseudopotential for each element.
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.
The SIESTA pseudopotentials were generated and optimized using the GGA-PBE approximation.
Similarly, ASAP automatically uses UPF pseudopotentials when the Quantum ESPRESSO calculator is selected.
Try the free trial version of ASAP.
Where can I obtain the SIESTA basis sets?
In addition to the optimized PSF pseudopotentials, the basis sets have been specifically designed and optimized to complement 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.
We strongly recommend using each pseudopotential with its corresponding basis set to avoid unphysical system behavior.
Try the free trial version of ASAP.