Database (2019) of optimized fully relativistic pseudopotentials (VPS) and pseudo-atomic orbitals (PAO) for OpenMX
masahiro.fukuda / Database 2019 of optimized fully relativistic pseudopotentials and pseudo-atomic orbitals for OpenMX
概要
The database (2019) of fully relativistic pseudopotentials (VPS) and pseudo-atomic orbitals (PAO), generated by ADPACK, which could be an input data of program package, OpenMX. When you use these data, VPS and PAO, in the program package, OpenMX, then copy them to the directory, openmx*.*/DFTDATA19/VPS/ and openmx*.*/DFTDATA19/PAO/, respectively. The delta gauge of OpenMX with the database (2019) is found at pao2019/DeltaFactor/index.html">https://t-ozaki.issp.u-tokyo.ac.jp/vpspao2019/DeltaFactor/index.html.
- URL
- https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/database-2019-of-optimized-fully-relativistic-pseudopotentials-and-pseudo-atomic-orbitals-for-openmx
- 著者
- Taisuke Ozaki
- ライセンス
- GNU General Public License
- カテゴリ
- 電子状態計算（固体物理）
- 関連文献
- T. Ozaki, Phys. Rev. B 67, 155108 (2003)., T. Ozaki and H. Kino, Phys. Rev. B 69, 195113 (2004).
- 関連ソフトウェア
- OpenMX, man2.2/adpack22.html">ADPACK (リンク先: PASUMS ソフトウェアカタログ)
- 連絡先
- t-ozaki__at__issp.u-tokyo.ac.jp, masahiro.fukuda__at__issp.u-tokyo.ac.jp (__at__ を @ に置き換えてください。)
README
Database (2019) of optimized fully relativistic pseudopotentials (VPS) and pseudo-atomic orbitals (PAO) for OpenMX
About
The database (2019) of fully relativistic pseudopotentials (VPS) and pseudo-atomic orbitals (PAO), generated by ADPACK, which could be an input data of program package, OpenMX.
When you use these data, VPS and PAO, in the program package, OpenMX, then copy them to the directory, openmx*./DFT_DATA19/VPS/ and openmx.*/DFT_DATA19/PAO/, respectively.
The delta gauge of OpenMX with the database (2019) is found at https://t-ozaki.issp.u-tokyo.ac.jp/vps_pao2019/Delta_Factor/index.html.
License, Copyright of the database
The distribution of these data follows the constitution of the GNU General Public Licence.
Moreover, the authors possess the copyright of the database. However, we cannot offer any warranty on these data.
Contributors
T. Ozaki (ISSP, Univ. of Tokyo)
References
T. Ozaki, Phys. Rev. B 67, 155108 (2003). APS
T. Ozaki and H. Kino, Phys. Rev. B 69, 195113 (2004). APS
Usage
Install Database
Using git
git clone https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/database-2019-of-optimized-fully-relativistic-pseudopotentials-and-pseudo-atomic-orbitals-for-openmx.gitOn browser
Click the download button of this project.
How to use Database
Open "vps_pao2019/index.html" by your web browser (Microsoft Edge, Internet Explorer, Firefox, Google Chrome etc.).