ASAP Software

SIMUNE is developing an Atomistic Simulation Advanced Platform (ASAP). ASAP is composed of a set of tools and modules developed around different software packages, including SIESTA, to facilitate their use for academical and industrial users. ASAP incorporates specific modules designed to automate the workflow involved when addressing common problems in industry by computational simulations. ASAP also aims to extend SIESTA capabilities by incorporating codes with other functionalities or working in different scales than SIESTA.

ASAP WORKFLOW

ASAP Workflow guides the user through all the steps necessary in designing new materials using atomistic computer simulations. Innovative computer simulations aimed to model new materials and tackle industrial challenges need to pass through differences phases in order to define the structure, target the physical properties of interest and analyse the collected results.

ASAP SIESTA MODULE

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

    • ASAP – Structure Builder
    • ASAP SIESTA – fdf Builder (SIESTA specific tool)
    • ASAP SIESTA – Database (SIESTA specific tool)
    • ASAP – Server
    • ASAP SIESTA – Analysis Tool (SIESTA specific tool)

ASAP – Structure Builder

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

ASAP – Structure Builder facilitates the construction and manipulation of molecules, surfaces and bulk systems. It will reduce the invested user time in the preparation any atomic structure.

You can build:

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

and manipulate:

    • STM tips*
    • Molecules coupling (docking)*

*Functionalities under development.

ASAP will convert the structure in the format read by SIESTA. All additional information that must be include in the input file are atuomatically added: type of element, number of species, and the atomic positions.

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

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 SIESTA – 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 SIESTA – fdf Builder contains an assortment of tools designed to facilitate the preparation (fdf Editor and Smart fdf) and validation (fdf check) of the SIESTA input file. It also contains a set of scripts for 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. ASAP presents two level of complexity (basic and advanced) with different number of implemented input parameters. The ASAP gives also the possibility to directly edit 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.

ASAP SIESTA – Database

Database to import relevant information to feed SIESTA input file.

ASAP – Database 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 helps the user to the submission of a calculatioin to your local machine as well as to supercomputers:

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

ASAP – Server is adapted to be functional in both scenarios as well as for cloud computing

ASAP SIESTA – Analysis Tool

ASAP SIESTA – 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)
    • Band unfolding
    • Molecular Orbitals; HOMO and LUMO visualization
    • 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)
    • Effective mass calculation
    • Vibrational modes

ASAP Modules

ASAP Modules are designed to perform specific tasks. Each module 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 modules.

ASAP Packages

ASAP Packages are set of tools and modules designed to work together to provide a comprehensive study of an industrial problem or application.

    • Catalysis package
    • Coating package

Packages are still under development. Release date to be defined.

Contact us to know more about each of our packages.

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.

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