Rb2 Li1 Sb1 Br6 · 势函数准确性

核心判断

证据不足

来源任务 NEP_EVAL-3906

任务状态 NEP_EVAL-3906

框架判断证据不足

框架摘要 framework MSD stability is inconclusive from this run

载流子观察未观察到明显迁移（非失败条件）

载流子说明 carrier MSD does not show clear transport in this run; this is not a failure criterion

framework MSD stability is inconclusive from this run
carrier MSD does not show clear transport in this run; this is not a failure criterion
thermo.out contains NaN or infinite values

框架最终 MSDnan Å²

框架最大 MSDnan Å²

框架后段 MSD 变化nan Å²

框架后段斜率nan Å²/ps

框架后段时长0.79 ps

载流子最终 MSDnan Å²

载流子最大 MSDnan Å²

载流子后段 MSD 变化nan Å²

载流子后段斜率nan Å²/ps

RDF cutoff8 Å

请求 cutoff8 Å

cutoff 是否调整否

扩胞矩阵4×4×4

原子数10 → 640

扩胞后最小厚度25.73 Å

平均温度-

最低温度-

最高温度-

初始体积-

最终体积-

RDF 点数400

r 最小值0.01 Å

r 最大值7.99 Å

首对峰值0