在第一性程序中使用杂化泛函时极其昂贵，能使用纯泛函时优先考虑用纯泛函算。非要用PBE0的话，也需要读取PBE已经收敛的波函数当初猜。见《CP2K做杂化泛函计算的关键要点和简单例子》《CP2K中遇到SCF难收敛时的解决方法》本帖最后由 Yvvq 于 2025-4-6 22:49 编辑 1
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