Inconsistency in molecular dipole calculation

[Daniele Passerone]

Thank you Teodoro for the prompt reaction. Indeed, now it works!

Ciao
Daniele


On 5 Giu, 09:33, Teodoro Laino <teodor... at gmail.com> wrote:
> 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