Analysis of Fe#
Calculation Details#
- Magnetic calculation of bcc Fe.
Target Structure#
 bcc Structure (a=2.87Å) |
Calculation Conditions#
The same values were used for all parameters common to AOF-DFT and KS-DFT.
| Parameter | Value |
|---|---|
| Pseudo-atomic orbital | Fe6.0_as.pao, s1p1d1 |
| Pseudopotential | Fe_PBE26_as.vps |
| Functional model (AOF-DFT only) | Crystal26 |
| Energy cutoff | 180 Hartree |
| k-point density (KS-DFT only) | 3.5 point/Å-1 |
| Smearing width | 0.01 Hartree |
| Convergence threshold | 1.0×10-6 Hartree |
| Initial spin per atom | 1.0 |
Calculation Results#
- Under the initial spin per atom at 1.0, Achieved convergence to 2.00, similar to KS-DFT and experiments.
| AOF-DFT | KS-DFT (OpenMX) |
KS-DFT1 | Experiment2 | |
|---|---|---|---|---|
| Spin per atom value | 2.00 | 2.79 | 2.64 | 2.22 |
関連ページ#
- 深層学習Orbital-Free DFTソフトウェア Advance/OF-DFT
- 解析分野：ナノ・バイオ
- 産業分野：材料・化学
- Advance/OF-DFT Product Information
- Advance/OF-DFT Product Introduction Seminar
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https://next-gen.materialsproject.org/materials/mp-13?chemsys=Fe ↩
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H. Danan, A. Herr, A. J. P. Meyer, J. Appl. Phys. 39, 669–670 (1968) ↩