ISSPISSP Data Repository CatalogPublic projects on the ISSP GitLab

← Back to catalog

OpenMX database of Atoms using standard basis sets

masahiro.fukuda / OpenMX database of Atoms using standard basis sets

Electronic structure (solid state physics)CC BY 4.0
Updated: 2023-10-11

Overview

This is the OpenMX database of single atoms using standard basis sets. #OpenMX #atom #benchmark #standard #first-principles #DFT #GGA-PBE #CohesiveEnergy

URL
https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/openmx-database-of-atoms-using-standard-basis-sets
Authors
Masahiro FUKUDA
License
CC BY 4.0
Category
Electronic structure (solid state physics)
Related software
OpenMX (Links to: PASUMS software catalog)
Contact
masahiro.fukuda__at__issp.u-tokyo.ac.jp (Please replace __at__ with @.)

Links

💻 Open repository📦 Download ZIP

README

OpenMX database of Atoms using standard basis set

About

This is the OpenMX database of Atoms using standard basis sets.

  • CC BY 4.0

Usage

  • Install Database

    • Using git

      git clone https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/openmx-database-of-atoms-using-standard-basis-sets.git

    • On browser

      Click the download button of this project.

  • Data structure

    • data
      • mag
      • nonmag

If you need only energy data, you can use dict_energy_atom.py.
See the usage by

python dict_energy_atom.py -h

Contact

Masahiro FUKUDA (ISSP, Univ. of Tokyo)
masahiro.fukuda__at__issp.u-tokyo.ac.jp
please replace __at__ by @.

Source: https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/openmx-database-of-atoms-using-standard-basis-sets README

Activity

UpdatedLast updated: 2023-10-11 ()