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OpenMX database of bulks using standard basis set

masahiro.fukuda / OpenMX database of bulks using standard basis set

Electronic structure (solid state physics)CC BY 4.0
Updated: 2022-09-10

Overview

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

URL
https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/openmx-database-of-bulks-using-standard-basis-set
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 bulks using standard basis set

About

This is the OpenMX database of bulks using standard basis sets.
Structures in this database were determined by variable cell optimizations and geometry optimizations by DFT (GGA-PBE).

  • CC BY 4.0

Usage

  • Install Database

    • Using git

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

    • On browser

      Click the download button of this project.

  • Data structure

    • data
      • result
        • opt
      • jobscript

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

python dict_energy_bulk.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-bulks-using-standard-basis-set README

Activity

UpdatedLast updated: 2022-09-10 ()