PyPOSTB
从 POSCAR 文件直接计算紧束缚模型能带结构的 Python 包。
快速开始
1. 准备 POSCAR 文件
POSCAR 文件第一行需要包含参数：
dimr=3 dimk=3 hopping_decay=1.0
1.00000000000000
5.8896136042106519 0.0000000000000000 0.0000000000000000
0.0000000000000000 7.7193960717810146 0.0000000000000000
0.0000000000000000 0.0000000000000000 5.5735571936146364
Mn La O
4 4 12
Direct
0.0000000000000000 0.0000000000000000 0.5000000000000000 1
0.5000000000000000 0.5000000000000000 0.0000000000000000 -1
...
说明:
- 第1行：
dimr=3 dimk=3 hopping_decay=1.0或3 3 1（dimk dimr hopping_decay） - 第4列（可选）：磁矩值
2. 准备 k 路径文件
创建 KPATH.in 或 KPOINTS 文件（必需，否则程序会报错）：
K-Path Generated by VASPKIT.
20
Line-Mode
Reciprocal
0.0000000000 0.0000000000 0.0000000000 GAMMA
0.5000000000 0.0000000000 0.0000000000 M
...
3. 运行计算
pypostb --poscar POSCAR --output band_structure
主要特性
- ✅ 无需配置文件：所有参数从 POSCAR 文件读取
- ✅ 自动计算最大距离：最大跃迁距离 = 最大晶格常数
- ✅ 磁矩支持：从 POSCAR 坐标行读取磁矩
- ✅ k 路径必需：从 KPATH.in 或 KPOINTS 读取（无则报错）
固定参数
min_distance: 0.1 埃max_R_range: 2max_distance: 自动设置为最大晶格常数
依赖
pythtbnumpymatplotlib
更多信息
详细文档请参考 pyamtb.md。
1 maintainer
Metadata
1 maintainer
Release files for pypostb 0.3.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| pypostb-0.3.0.tar.gz | 20.2 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| pypostb-0.3.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 36.6 kB
Release files / pypostb-0.3.0.tar.gz
| Download URL | pypostb-0.3.0.tar.gz |
|---|---|
| Size | 20.2 kB |
| Tags | Source |
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Release files / pypostb-0.3.0-py3-none-any.whl
| Download URL | pypostb-0.3.0-py3-none-any.whl |
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| Size | 16.4 kB |
| Tags | Python 3 |
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