[CP2K:6538] The net charge of MULLIKEN analysis for SE method depend on number of cores used

[Bharat Sharma]

SE charges in output file are INCORRECT.

Bharat

On Thu, May 21, 2015 at 8:16 PM, 姚懿 <yao... at gmail.com> wrote:

> Hi,
>
> I am using cp2k/2.6.0
>
> It seems the net charge calculated by SE method will depend on the number
> of cores used for the calculation.
>
> Here is the outputs and input of the calculation, it seems only 1 core
> give the correct net charge value.
>
> 1 core
> ===
>  POPULATION ANALYSIS
>
>   # Atom   Element   Kind        Atomic population                    Net
> charge
>        1      Ox        1                 6.618533
> -0.618533
>        2      Hy        2                 0.690733
>  0.309267
>        3      Hy        2                 0.690733
>  0.309267
>  # Total charge                           8.000000
> -0.000000
> ===
>
> 2 cores
> ===
>  POPULATION ANALYSIS
>
>   # Atom   Element   Kind        Atomic population                    Net
> charge
>        1      Ox        1                 6.618533
>  5.381467
>        2      Hy        2                 0.690733
>  1.309267
>        3      Hy        2                 0.690733
>  1.309267
>  # Total charge                           8.000000
>  8.000000
> ===
>
> 3 cores
> ===
>  POPULATION ANALYSIS
>
>   # Atom   Element   Kind        Atomic population                    Net
> charge
>        1      Ox        1                 6.618533
> 11.381467
>        2      Hy        2                 0.690733
>  2.309267
>        3      Hy        2                 0.690733
>  2.309267
>  # Total charge                           8.000000
> 16.000000
> ===
>
> input
> ===
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     &QS
>       METHOD PM6
>       &SE
>        ANALYTICAL_GRADIENTS F
>       &END
>     &END QS
>     &SCF
>       SCF_GUESS ATOMIC
>     &END SCF
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 20.0 20.0 20.0
>       PERIODIC NONE
>     &END CELL
>     &COORD
>           O                   .00000000     .00000000     .00000000
>           H                  1.05000000     .00000000     .00000000
>           H                  -.26289900    1.01655502     .00000000
>     &END COORD
>   &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>   PROJECT h2o
>   RUN_TYPE GEO_OPT
> &END GLOBAL
>
> ====
>
> Yi
>
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