DFT的matlab源代码-TB2J_examples:TB2J代码示例

上传者: 38741540 | 上传时间: 2025-10-18 12:45:40 | 文件大小: 17.75MB | 文件类型: ZIP
DFT的matlab源代码TB2J_examples TB2J代码示例。 TB2J在线文档:TB2J github:TB2J论坛: 万尼尔的例子 Wannier90的示例在Wannier目录中。 对于这些示例,首先使用例如ABINIT或VASP进行DFT基态计算。 这些DFT计算的输入在DFT目录中提供。 然后进行Wannier90计算,其输入也位于DFT目录中。 Wannier90的输出位于Wannier90目录中。 使用这些文件,在getJ.sh中运行命令以获取TB2J结果。 SrMnO3:ABINIT-Wannier(线性) 具有PBEsol + U,U(Mn)= 3eV的SrMnO3立方结构,具有FM状态的5原子立方结构。 在Wannier目录中,运行get_J.sh以计算交换参数。 SrMnO3:QE-Wannier(线性) 具有PBE + U的SrMnO3立方结构,U(Mn)= 3eV,具有FM状态的5原子立方结构。 在DFT目录中,运行run.sh以运行完整的DFT-W90-TB2J计算。 在Wannier目录中,运行get_J.sh以从W90输出计算交换参数。 FeO:

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