标题: 求助,forcite模块几何优化时,报错原因显示原子被固定怎么调整? [打印本页] 作者Author: CHENXD 时间: 2025-3-11 13:46 标题: 求助,forcite模块几何优化时,报错原因显示原子被固定怎么调整? Fixed atoms are only permitted if the cell parameters are fixed too.
Please fix the cell parameters or remove all atomic constraints.
Geometry optimization finished with an error condition.
还是新手,有点搞不明白