[CP2K:10457] Mayer bond-order analysis

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Jun 29 15:07:19 UTC 2018


as it is written in the output:

Localized Minimal Basis Analysis not possible

The reason is that this analysis is only working for simple
(all occupied MO's have the same occupation) wavefunctions.
I think you are trying to do a ROKS/SIC calculation (this
information was missing from this post) where occupations are
more difficult.


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: 06/27/2018 10:24AM
Subject: [CP2K:10457] Mayer bond-order analysis

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: 

          MD 10
        &END EACH
        BOND_ORDER T
        FILENAME =bondorder.out

 the output file:

                 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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