LOCALIZATION method??

vweber valer... at hotmail.com
Wed May 16 22:00:19 CEST 2007


Hi Limin

The periodic "dipole" matrices were not updated (not used for the L1SD
method).
With this fixed and the input below I could get the following
molecular dipole moments (L1SD vs CRAZY)

                           # molecule nr, charge, dipole vector,
dipole (Debye)
     1    0.000000   -1.197871    0.048419   -1.809368    2.170496
     2    0.000000   -1.063855   -0.167911    1.817347    2.112518
                           # molecule nr, charge, dipole vector,
dipole (Debye)
     1    0.000000   -1.217376    0.050460   -1.859930    2.223486
     2    0.000000   -1.124488   -0.175766    1.852933    2.174563

Let me know how it goes for you!
Thanks
Valery


&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ./QS/GTH_BASIS_SETS
    POTENTIAL_FILE_NAME ./QS/GTH_POTENTIALS
    &PRINT
      &MOLECULAR_STATES
      &END MOLECULAR_STATES
      &LOCALIZATION
       LOC_TYPE CRAZY #L1SD  #
       EPS_LOCALIZATION 1.0E-8
      &END LOCALIZATION
    &END PRINT
    &MGRID
      CUTOFF 280
    &END MGRID
    &QS
    &END QS
    &SCF
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 15 15 15
      UNIT ANGSTROM
    &END CELL
    &COORD
  O        -1.3459376534       -0.0354156443        0.1465219667 H2O
  H        -1.6005239833        0.7471984224       -0.3684408375 H2O
  H        -1.6119945737       -0.7853664624       -0.4092127268 H2O
  O         1.5271489754        0.0518925950       -0.1437561542 H2O
  H         0.5752834905        0.0079790198        0.0847062186 H2O
  H         1.9800438583        0.0028822544        0.7108287421 H2O
    &END COORD
    &TOPOLOGY
      NHCOPT MOLECULE
    &END TOPOLOGY
    &KIND O
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &KIND H
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL




On May 16, 2:06 am, "lml... at gmail.com" <lml... at gmail.com> wrote:
> As for LOCALIZATION part, there are four kinds of methods: JACOBI|
> CRAZY|DIRECT|L1SD. I tested for several system, L1SD converges very
> fast for any system, but gives the wrong results. Do I make any
> mistake for this method, or is there some bug for L1SD method?
>
> Thanks in advance!
>
> Limin
> -------------------------------------------------------------------
> Results for H2O Dimer:
> Crazy: MOLECULAR_DIPOLES
>                            # molecule nr, charge, dipole vector,
> dipole (Debye)
>      1    0.000000   -1.278306    0.048275   -1.840541    2.241425
>      2    0.000000   -1.125128   -0.183263    1.829523    2.155610
>
> L1SD: MOLECULAR_DIPOLES
>                            # molecule nr, charge, dipole vector,
> dipole (Debye)
>      1    0.000000   -6.676929   -0.192657   -0.914185    6.741975
>      2    0.000000    4.422305    0.081061    0.928242    4.519401
>
> My input file:
>
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     &PRINT
>       &MOLECULAR_STATES
>       &END MOLECULAR_STATES
>       &LOCALIZATION
>         LOC_TYPE L1SD  #CRAZY
>        EPS_LOCALIZATION 1.0E-8
>       &END LOCALIZATION
>     &END PRINT
>     &MGRID
>       CUTOFF 280
>     &END MGRID
>     &QS
>       EXTRAPOLATION USE_GUESS
> #      EXTRAPOLATION_ORDER 2
>     &END QS
>     &SCF
>       SCF_GUESS ATOMIC
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL BLYP
>       &END XC_FUNCTIONAL
>       &XC_GRID
>         XC_DERIV SPLINE2
>         XC_SMOOTH_RHO NONE
>       &END XC_GRID
>     &END XC
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 15 15 15
>       UNIT ANGSTROM
>     &END CELL
>     &COORD
>   O        -1.3459376534       -0.0354156443        0.1465219667
>   H        -1.6005239833        0.7471984224       -0.3684408375
>   H        -1.6119945737       -0.7853664624       -0.4092127268
>   O         1.5271489754        0.0518925950       -0.1437561542
>  H         0.5752834905        0.0079790198        0.0847062186
>   H         1.9800438583        0.0028822544        0.7108287421
>
> &END COORD
>     &KIND O
>       BASIS_SET TZV2P-GTH-q6
>       POTENTIAL GTH-BLYP-q6
>     &END KIND
>     &KIND H
>       BASIS_SET TZV2P-GTH-q1
>       POTENTIAL GTH-BLYP-q1
>     &END KIND
>     &TOPOLOGY
>        CONN_FILE 2h2o.psf
>        CONNECTIVITY UPSF
>     &END TOPOLOGY
>   &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>   FFTLIB FFTSG
>   PROJECT water_dipole
>   PRINT_LEVEL LOW




More information about the CP2K-user mailing list