Mayer bond-order analysis

[jie zhang]

Dear Juerg,
When I used a simple water molecule to calculate Mayer bond orders (RKS, NO 
SIC, Energy Calculation),it still does not work and I was confused. 
Could you give me some suggestions? Can you give me a test file about 
calculating Mayer bond orders?
Many thanks for your help,
jie zhang

在 2018年6月27日星期三 UTC+8下午4:24:05，jie zhang写道：
>
> Hi everyone,
>
> The minimal localized basis analysis has been implemented in the CP2K 5.1, 
> But I have difficulties in calculating Mayer bond orders during AIMD 
> simulation,I specified the corresponding command in the input file, but it 
> can't output Mayer bond orders.
>
>  the input file: 
>
>     &PRINT
>       &MINBAS_ANALYSIS
>         &EACH
>           MD 10
>         &END EACH
>         ADD_LAST NUMERIC
>         BOND_ORDER T
>         FULL_ORTHOGONALIZATION T
>         FILENAME =bondorder.out
>       &END MINBAS_ANALYSIS    
>
>
>  the output file:
>
>
>  !-----------------------------------------------------------------------------!
>                          LOCALIZED MINIMAL BASIS ANALYSIS
>                  W.C. Lu et al, J. Chem. Phys. 120, 2629 (2004)
>
>  !-----------------------------------------------------------------------------!
>  Total Number of Atomic Basis Set Functions   :                           
>   4062
>  Total Number of Minimal Basis Set Functions  :                           
>   1424
>  Total Number of Molecular Orbitals available for Spin  1                 
>    406
>  Total Number of Molecular Orbitals available for Spin  2                 
>    406
>  Localized Minimal Basis Analysis not possible
>
>  !--------------------------END OF MINBAS 
> ANALYSIS-----------------------------!
>
>
>
> How can I solve this problem?Can you give me a test file about calculating 
> Mayer bond orders?
>
>
> Best regards
>
>
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