ASAP Software

SIMUNE is developing an Advanced Simulations Atomistic Platform (ASAP).

ASAP is composed of a set of tools and modules developed around the SIESTA code to facilitate its use for industrial users. ASAP also aims to extend SIESTA capabilities by incorporating codes with other functionalities or working in different scales than SIESTA.

ASAP WORKFLOW

ASAP – WORKFLOW automatizes the required tasks and steps needed to easily perform a SIESTA calculation.

ASAP – fdf Builder

ASAP – fdf Builder automatizes the required tasks needed to prepare the fdf SIESTA input file.

Currently, the SIESTA user must:

  • Know the keywords controlling the approximations used by SIESTA
  • Optimize the specific parameters that define the SIESTA calculation
  • Manually create an error-free input file. An error-free input file is the user responsibility. Only minimal checks are done by SIESTA (e.g. “atoms too close”)

ASAP – fdf Builder contains an assortment of tools designed to facilitate the preparation (fdf Editor and Smart fdf) and validation (fdf Editor) of the SIESTA input file. It also contains a set of scripts automatising the optimization of SIESTA input parameters (Convergence tools).

Schematic representation of the tools implemented in ASAP – fdf Builder:

It helps to select the variables controlling the approximations implemented in SIESTA. The GUI presents two level of complexity (basic and advanced) with different number of implemented input parameters. The GUI coexists with the possibility of the manual edition of the input file.

It is designed to fulfill specific user requirements (precision level of the calculation, system and material properties of interest).

Ideal to automate the optimization of SIESTA input parameters (cell lattice constant, meshcutoff, k-points…). A specific workflow is implemented to automate the convergence of each parameter.

The tool is designed to comply with characteristics of usability, efficiency and simplicity.

ASAP – fdf Builder reduces the invested time and avoids common human errors in the preparation of the SIESTA input file.

ASAP – Structure Builder

Module designed to build and manipulate system structures in an easy way.

SIESTA input file must contain the physical data of the system: type of element, number of species, and the atomic positions.

ASAP – Structure Builder facilitates the construction of surfaces and molecules and its manipulation. It will reduce the invested user time in the preparation of the SIESTA input file for simulations of interest in any field including the chemical and automotive sectors.

You can build:

  • Molecules
  • Crystals by Symmetry
  • Crystals by Wyckoff positions*
  • STM tips*
  • Nanoparticle builder (Wulff-construction)*

and manipulate:

  • Cleave surfaces
  • Molecules coupling (docking)*

*Functionalities under development

Example of structures that could be quickly built with ASAP – Structure builder; A) a four atomic layer-thick metallic slab (side view) and B) p(2×2) unit cell (top view)

ASAP – Data

Database to import relevant information to feed SIESTA input file.

ASAP – Data reduces significantly the invested user time.

The incorporated database can be classified into two main categories:

  1. Internal database. It contains data generated and updated by SIMUNE, such are:
  • Pseudopotentials
  • Atomic orbital basis set
  • STM tips basis set*
  1. External database (data from external parties):
  • Structures geometries (common molecules and crystal structures)*
  • Elastic symmetries*
  • High–symmetry k-points for common crystal structures*

*Functionalities under development

ASAP – Server

This module facilitates the submission of SIESTA calculations from the GUI to your local machine as well as to supercomputers:

  • Sent calculations from ASAP to server
  • Transfer of results from the server to ASAP

ASAP – Server will be adapted to be functional in both scenarios.

ASAP – Analysis Tool

ASAP – Analysis Tool automatizes post-processing tasks needed to analyse and visualize electronic material properties from SIESTA output files.

Set of tools included in ASAP – Analysis Tool:

  • Energy (forces) convergence
  • Band Structure (& fatbands)
  • Molecular Orbitals; HOMO and LUMO
  • Wannier functions
  • Charge Density
  • Density of States (total and projected)
  • Crystal Orbital Overlap Population (COOP) & Crystal Orbital Hamilton Population (COHP)
  • Local Density of States (LDOS)

ASAP PLUGINS

ASAP – Plugins are designed to perform specific tasks. Each plugin minimizes the user effort and guides it from the definition of the geometrical structure to the final result analysis.

Contact us to know more about each of our plugin.

Got a question?

We’d love to hear from you. We adjust our support to meet the user’s requirements and provide solutions according to their specific problem.

Contact Us