[CP2K:2105] Inconsistency in molecular dipole calculation

Teodoro Laino teodor... at gmail.com
Fri Jun 5 09:33:38 CEST 2009


Ciao Daniele

Thanks for the bug report. It was a known problem with molecular dipoles 
that
just for laziness was never fixed.
It is now in the CVS (actually.. it will be in 10 minutes in the CVS).

Teo

Daniele Passerone wrote:
> Dear cp2k developers,
>
> We found some inconsistencies while trying to compute the dipole
> moments of a set of rather large molecules (about 50 atoms each). We
> perform localization then compute the molecular dipoles, all in the
> periodic framework of qs.
>
> The problem already starts with a single molecule: when reducing the
> unit cell, at a certain point the result contained in the
> MOLECULAR_DIPOLES file and the one in TOTAL_DIPOLE dramatically
> diverge in one of the components, the former making no sense anymore:
>
> molecule dimensions:  about 11.5 X 10 x 5 [Ang]
>
> cell: 24 x 11.7 x 30    :       Energy          -210.480436477626597
>                                         tot. dipole (debye):
> 0.103426    0.309235   1.012335
>                                         mol. dipole (debye):
> 0.103426    0.309235    1.012335
>
>
>
> cell: 23 x 11.7 x 30    :       Energy:          -210.480579307746098
>                                         tot.   dipole (debye)
> 0.1028177    0.308785    1.010828
>                                         mol. dipole (debye):
> -331.318277   0.308785    1.010828
>
>
> As you see, as the x dimension of the cell hits twice the size x of
> the molecule, then the mol. dipole gets wrong. Curiosly, in the y
> direction the cell dimensions are comparable with the molecular size,
> but I observe no problem!
>
> I tried different localization algorithms, and I include the input
> file (the run takes 4 minutes on 16 cpus, with SZV basis sets).
>
> Thank you for any help,
> Daniele
>
>
> -----------------------------------------------------------------------------------------------------------------------------------
>
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     BASIS_SET_FILE_NAME ./BASIS_MOLOPT
>     POTENTIAL_FILE_NAME ./GTH_POTENTIALS
>     RESTART_FILE_NAME RESTART.wfn
>     &QS
>       METHOD GPW
>       EXTRAPOLATION ASPC
>       EXTRAPOLATION_ORDER 3
>     &END QS
>     &SCF
>       MAX_SCF 20
>       SCF_GUESS RESTART
>       EPS_SCF 1.0E-6
>       &OT
>         PRECONDITIONER  FULL_SINGLE_INVERSE
>         MINIMIZER  DIIS
>       &END
>       &OUTER_SCF
>         MAX_SCF 20
>         EPS_SCF 1.0E-6
>       &END
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>     &END XC
>     &LOCALIZE
>        EPS_LOCALIZATION 0.00001
>        METHOD CRAZY
>     &END
>     &PRINT
>      &LOCALIZATION
>       &MOLECULAR_DIPOLES
>        ADD_LAST NUMERIC
>        &EACH
>         QS_SCF 1
>        &END
>        FILENAME  ./mol_dip
>       &END
>       &TOTAL_DIPOLE
>        FILENAME  ./tot_dip
>       &END
>      &END
>     &END
>   &END DFT
>   &SUBSYS
>     &CELL
>     ABC [angstrom]   23 11.7  30
>     &END CELL
>     &COORD
>  N    6.280   9.939  18.195 MOL1
>  N   17.807   6.665  20.913 MOL1
>  C    8.726   9.186  18.612 MOL1
>  C    9.778  10.173  18.679 MOL1
>  C    9.473  11.557  18.546 MOL1
>  C   10.479  12.485  18.545 MOL1
>  C   11.817   12.11  18.846 MOL1
>  C   12.855  13.086  18.805 MOL1
>  C   14.155  12.723  19.024 MOL1
>  C   14.466  11.417  19.502 MOL1
>  C   15.820  11.026  19.707 MOL1
>  C   16.125   9.767  20.151 MOL1
>  C   15.091   8.909  20.626 MOL1
>  C   15.401   7.605  21.163 MOL1
>  C   14.420   6.826  21.738 MOL1
>  C   13.106   7.333  21.914 MOL1
>  C   12.146   6.595  22.651 MOL1
>  C   10.900   7.128  22.922 MOL1
>  C   10.596   8.436  22.491 MOL1
>  C   11.507   9.162  21.743 MOL1
>  C   12.763   8.619  21.384 MOL1
>  C   13.736   9.336  20.584 MOL1
>  C   13.416  10.486  19.766 MOL1
>  C   12.120  10.753  19.172 MOL1
>  C   11.125   9.749  18.861 MOL1
>  C   11.423   8.341  18.668 MOL1
>  C   12.711    7.85  18.347 MOL1
>  C   12.955   6.492  18.228 MOL1
>  C   11.919   5.554  18.420 MOL1
>  C   10.632   6.002  18.638 MOL1
>  C   10.353    7.39  18.718 MOL1
>  C    9.008   7.843  18.729 MOL1
>  C    7.377   9.598  18.401 MOL1
>  C   16.728   7.091  21.044 MOL1
>  H    9.639   8.885  22.753 MOL1
>  H   12.594  14.109  18.531 MOL1
>  H   10.170   6.556  23.495 MOL1
>  H   11.257  10.175  21.438 MOL1
>  H   17.160   9.429  20.211 MOL1
>  H   16.610  11.736  19.456 MOL1
>  H   10.267  13.535  18.340 MOL1
>  H   13.521   8.552  18.171 MOL1
>  H   12.127   4.486  18.348 MOL1
>  H   12.422   5.608  23.024 MOL1
>  H    9.800     5.3  18.710 MOL1
>  H   14.971  13.431  18.879 MOL1
>  H    8.199   7.112  18.734 MOL1
>  H   14.662    5.83  22.108 MOL1
>  H   13.958    6.15  17.975 MOL1
>  H    8.437  11.856  18.386 MOL1
>     &END
>     &TOPOLOGY
>       COORD_FILE_FORMAT OFF
>     &END
>     &KIND C
>       BASIS_SET SZV-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q4
>     &END KIND
>     &KIND N
>       BASIS_SET SZV-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q5
>     &END KIND
>     &KIND O
>       BASIS_SET SZV-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q6
>     &END KIND
>     &KIND H
>       BASIS_SET SZV-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q1
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>   PRINT_LEVEL LOW
>   PROJECT LOC
>   RUN_TYPE ENERGY
> &END GLOBAL
>
>
> >
>   




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