Ba14 Na14 Li1 N6 · 势函数准确性

核心判断

框架可能失稳

来源任务 NEP_EVAL-4645

任务状态 NEP_EVAL-4645

框架判断框架可能失稳

框架摘要 framework MSD keeps growing; inspect trajectory for framework instability

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 keeps growing; inspect trajectory for framework instability
carrier MSD does not show clear transport in this run; this is not a failure criterion

框架最终 MSD3.50592 Å²

框架最大 MSD3.50592 Å²

框架后段 MSD 变化1.07707 Å²

框架后段斜率1.273 Å²/ps

框架后段时长0.79 ps

载流子最终 MSD0.96526 Å²

载流子最大 MSD0.96526 Å²

载流子后段 MSD 变化0.23513 Å²

载流子后段斜率0.27442 Å²/ps

RDF cutoff8 Å

请求 cutoff8 Å

cutoff 是否调整否

扩胞矩阵3×3×3

原子数35 → 945

扩胞后最小厚度30.98 Å

平均温度297.3 K

最低温度287.2 K

最高温度302.2 K

初始体积3.655e+04 Å³

最终体积3.655e+04 Å³

RDF 点数400

r 最小值0.01 Å

r 最大值7.99 Å

首对峰值2.546