[CP2K:10469] Re: Mayer bond-order analysis

[hut... at chem.uzh.ch]

Hi

you have to calculate enough virtual states in order to do
the minbas analysis. You can use for simple cases

    &SCF
      EPS_SCF 1.0E-7
      SCF_GUESS ATOMIC
      MAX_SCF 100
      ADDED_MOS 100
    &END SCF

    &PRINT
       &MINBAS_ANALYSIS
          BOND_ORDER
       &END MINBAS_ANALYSIS
    &END PRINT

Don't forget the MAO definition in the &KIND section.

regards

Juerg hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp2k <cp... at googlegroups.com>
From: jie zhang 
Sent by: cp... at googlegroups.com
Date: 06/30/2018 10:30AM
Subject: [CP2K:10469] Re: Mayer bond-order analysis

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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[attachment "W.inp" removed by Jürg Hutter/at/UZH]