AI摘要：Error in reading diatomic molecule data with read_data command; requires setting xlo xhi etc. to avoid structure recognition errors and system volume/temp issues.

Powered by AISummary and Kimi.

用molecule、create_atoms和velocity命令难以指定入射分子的转动能，但用read_data读取双原子分子数据时可能报错WARNING: Non-zero image flags with growing box leads to bad coordinates。这是因为没有设置xlo xhi 等六项数值。可能会导致对结构的识别出错，进而导致系统的体积、温度异常等其他问题。