OpenMX database of bulks using standard basis set

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

更新: 2022-09-10

概要

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
著者: Masahiro FUKUDA
ライセンス: CC BY 4.0
カテゴリ: 電子状態計算（固体物理）
関連ソフトウェア: OpenMX (リンク先: PASUMS ソフトウェアカタログ)
連絡先: masahiro.fukuda__at__issp.u-tokyo.ac.jp (__at__ を @ に置き換えてください。)

リンク

💻 リポジトリを開く 📦 ZIP でダウンロード

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).

License, Copyright of the database

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 @.

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

更新状況

更新最終更新: 2022-09-10 (4 年前)