[CP2K-user] [CP2K:16925] Multiplicity optimization failed for CuO

[Faye Guo]

Dear All, 

I've been trying to perform a Energy calculation to optimization the  
Multiplicity value for CuO. However , the multiplicity value in the out.log 
kept changing and increasing till the max step as follows

** 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

I tried to do a cell_opt with the UKS of 31 but a serious spin 
contamination occured during calculation

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

I'm very new for the computational method of cp2k and any help would be 
much appreciated. Thanks in advance. 

Bests

Chelsea 

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