Mayer bond-order analysis

[jie zhang]

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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