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标题: cp2k优化CuO自旋多重态的问题 [打印本页]

作者
Author: 西麦西麦 时间: 2022-5-8 17:33
标题: cp2k优化CuO自旋多重态的问题
计算新手，请问各位老师，我用cp2k跑energy做CuO的UKS优化的时候结果一直不收敛，自旋参数一直往上涨到31左右，而且用这个值再去优化CuO结构的时候，不收敛的同时自旋污染也比较大，不知道是什么原因，input文件比较长已截图上传，以下内容分别是UKS优化和基于此跑的CuO晶胞优化的out，请各位老师指导，非常感谢

1.CuO的UKS优化的部分结果
** WARNING in gs mo occupation.F:358 :: Multiplicity changed from 31 to***
*** WARNING in gs mo occupation.F:358 :: Multiplicity chanaed from 29 to ***
** WARNING in gs mo occupation.F:358 :: Multiplicity chanced from 33 to***

Ideal and single determinant s**2 : 132.000000  132.153538
Ideal and single determinant s**2 : 132.000000 132.155525
Ideal and single determinant S**2 : 132.000000 132.167079
Ideal and single determinant s**2 : 132.000000 132.176517
Ideal and single determinant s**2 : 132.000000  132.176171
Ideal and single determinant S**2: 132.000000 132.179371
Ideal and single determinant s**2 : 132.000000  132.187342

2.取UKS=31时CuO晶胞优化的自旋污染情况

Ideal and single determinant s**2∶ 272.000000  369.401939
Ideal and single determinant s**2 :272.0000oo  369.393658
Ideal and single determinant s**2 : 272.000000  369.377423
Ideal and single determinant s**2 : 272.000000  369.381788
Ideal and single determinant s**2 : 272.000000 369.424484

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