Different version, different result?

Andy Van Yperen-De Deyne andy.vanyp... at ugent.be
Fri Oct 30 17:14:06 CET 2009


Dear prof. Hutter,

Thank you for your very quick response.
Defining the unit of the cell dimension indeed solves the energy
problem (a difference of approximatly 1E-8 between 2008 and 2009), but
the g-tensor still is (very) different.

2008 output
 delta_g principal values in ppm
      -1531.359 X=  -0.0000221337 Y=   0.7259087561 Z=   0.6877910128
      -1530.968 X=  -0.0000135688 Y=   0.6877910127 Z=  -0.7259087564
        -31.536 X=   0.9999999997 Y=   0.0000253995 Z=   0.0000053737

2009 output
 delta_g principal values in ppm
      -3580.849 X=  -0.0005164193 Y=   0.5608716207 Z=   0.8279026262
      -3557.692 X=   0.0002693775 Y=   0.8279027846 Z=  -0.5608715599
        629.481 X=   0.9999998304 Y=   0.0000666266 Z=   0.0005786312

The main difference between the two tensors are in the spin-orbit part
of the g-tensor (factor 26 for the XX component, factor 1.4 for the YY
component and a factor 0.6 for the ZZ component). There's only a
little difference between the zeeman-kinetic-energy (zke) term (+/-
3%) and almost no difference for the spin-other-orbit contribution
(+/- 0.3%)

I noticed that the linear response output has changed a lot (8
iterations instead of 180 for Lx and so on) so I wondered if this
could be the cause of this difference? I have not found conceptual
differences in the code for g-tensor (mostly just error=error was
added in the subroutines that are being called)...

Thank you,

Andy Van Yperen-De Deyne
Center for Molecular Modeling
Ghent University
Technologiepark Zwijnaarde 903
Andy.VanYp... at UGent.be





On Oct 30, 1:15 pm, Juerg Hutter <hut... at pci.uzh.ch> wrote:
> Hi
>
> the different default that you have is the unit of the
> cell dimension.
> In the newer version this is now Angstrom, consistent with the
> coordinates. You can see this by checking the volume in the
> pw_grid output. By given the units explicitely, you should be able
> to recover the older results.
>
> regards
>
> Juerg Hutter
>
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich           E-mail: hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
>
> On Fri, 30 Oct 2009, Andy Van Yperen-De Deyne wrote:
>
>
>
> > Hello,
>
> > When I wanted to reproduce some g-tensors of an older version of CP2K,
> > using the new version of CP2K, I noticed a (rather large) difference
> > (especially for the GAPW).
> > Then I used a compilation of an older version of CP2K (2008
> > something), I noticed that even the total energy of the single point
> > calculation is different in both versions (lets call them for now 2008
> > and 2009).
>
> > ENERGY_2008  -18.770810474185076
> > ENERGY_2009  -18.785104003918622
>
> > So it seems logical that the property calculation is different. I used
> > the exact same inputfile for both versions. I want to mention that I
> > had the idea that the 2009 version was slower then the 2008
> > version...
>
> > I am trying to sort things out and find the essential difference
> > between the two inputfiles.
> > I noticed in the 2008 outputfile this line
> > CELL| Grid size for subcell
> > generation                                    2.000
> > which is not present for the 2009 output. But looking into the manual,
> > it seems that the default value for this property in the 2009
> > inputfile is also 2.000.
>
> > However, when I look at the "PW_GRID:"-section in the output, I see
> > that this grid of the 2009 version is different from the 2008 version.
> > To give you one example
>
> > 2009
> > PW_GRID: Information for grid
> > number                                          1
> > PW_GRID: Cutoff
> > [a.u.]                                                    300.0
> > PW_GRID: spherical
> > cutoff:                                                   NO
> > PW_GRID:   Bounds   1            -75      74
> > Points:         150
> > PW_GRID:   Bounds   2            -75      74
> > Points:         150
> > PW_GRID:   Bounds   3            -75      74
> > Points:         150
> > PW_GRID: Volume element (a.u.^3)  0.2000E-02     Volume (a.u.^3)
> > 6748.3346
> > PW_GRID: Grid span
> > FULLSPACE
>
> > 2008
> > PW_GRID: Information for grid
> > number                                          1
> > PW_GRID: Cutoff
> > [a.u.]                                                    300.0
> > PW_GRID: spherical
> > cutoff:                                                   NO
> > PW_GRID:   Bounds   1            -40      39
> > Points:          80
> > PW_GRID:   Bounds   2            -40      39
> > Points:          80
> > PW_GRID:   Bounds   3            -40      39
> > Points:          80
> > PW_GRID: Volume element (a.u.^3)  0.1953E-02     Volume (a.u.^3)
> > 1000.0000
> > PW_GRID: Grid span
> > FULLSPACE
>
> > (for all the other grids there is also a similar difference...)
>
> > I guess some default value has changed and I wonder if it is possible
> > to change it back to the 2008 values or vice versa? I have not found a
> > solution in the manual (I apologize if it is just a trivial keyword
> > that I did not found).
>
> > Or is there another reason for the big difference in energy between
> > the two versions of CP2K?
>
> > Thank you for your attention,
>
> > Andy Van Yperen-De Deyne
> > Center for Molecular Modeling
> > Ghent University
> > Technologiepark Zwijnaarde 903
> > Andy.VanYp... at UGent.be
>
> > INPUTFILE
>
> > ! G tensor calculation just for a testrun
>
> > &GLOBAL
> >    PRINT_LEVEL MEDIUM
> >    PROJECT_NAME regtest
> >    RUN_TYPE    LINEAR_RESPONSE !ENERGY
> >    WALLTIME    -1.00
> >    PREFERRED_FFT_LIBRARY FFTSG
> > &END GLOBAL
>
> > &FORCE_EVAL
>
> >    &SUBSYS
>
> >        &CELL
> >            ABC         10.0 10.0 10.0
> >            PERIODIC    NONE
> >        &END CELL
>
> >        &TOPOLOGY
> >            CONNECTIVITY OFF
> >            COORD_FILE_NAME opt.xyz
> >            COORD_FILE_FORMAT XYZ
> >        &END TOPOLOGY
>
> >        &KIND O
> >            BASIS_SET TZVP-MOLOPT-GTH
> >            POTENTIAL GTH-PBE-q6
> >        &END KIND
>
> >        &KIND B
> >            BASIS_SET DZVP-MOLOPT-SR-GTH
> >            POTENTIAL GTH-PBE-q3
> >        &END KIND
>
> >        &KIND C
> >            BASIS_SET TZVP-MOLOPT-GTH
> >            POTENTIAL    GTH-PBE-q4
> >        &END KIND
>
> >        &KIND H
> >            BASIS_SET TZVP-MOLOPT-GTH
> >            POTENTIAL GTH-PBE-q1
> >        &END KIND
>
> >        &KIND N
> >            BASIS_SET TZVP-MOLOPT-GTH
> >            POTENTIAL GTH-PBE-q5
> >        &END KIND
>
> >        &KIND F
> >            BASIS_SET TZVP-MOLOPT-GTH
> >            POTENTIAL GTH-PBE-q7
> >        &END KIND
>
> >    &END SUBSYS
>
> >    &DFT
> >        LSD
> >        CHARGE  0
> >        MULTIPLICITY 2
> >        BASIS_SET_FILE_NAME BASIS_MOLOPT
> >        POTENTIAL_FILE_NAME GTH_POTENTIALS
>
> >        &MGRID
> >            CUTOFF 300
> >            NGRIDS 5
> >        &END MGRID
>
> >        &QS
> >            METHOD GAPW
> >            EXTRAPOLATION PS
> >            EXTRAPOLATION_ORDER 2
> >        &END QS
>
> >        &XC
> >            &XC_FUNCTIONAL  PBE
> >            &END XC_FUNCTIONAL
> >        &END XC
>
> >        &POISSON
> >            PERIODIC   NONE
> >            POISSON_SOLVER MT
> >        &END POISSON
>
> >        &SCF
> >            EPS_SCF 1.0E-5
> >            MAX_SCF 50
> >            SCF_GUESS ATOMIC
> >            &OUTER_SCF
> >                EPS_SCF 1.0E-5
> >                MAX_SCF 10
> >            &END OUTER_SCF
> >            &OT
> >                MINIMIZER DIIS
> >                PRECONDITIONER FULL_KINETIC
> >            &END OT
> >        &END SCF
>
> >        &PRINT
> >            &MULLIKEN
> >                FILENAME regtest-mul.pop
> >                !&EACH
> >                !    corresponding_motion 1
> >                !&END EACH
> >            &END MULLIKEN
> >        &END PRINT
> >    &END DFT
> >    &PROPERTIES
> >        &LINRES
> >            PRECONDITIONER FULL_ALL
> >            &LOCALIZE
> >                EPS_LOCALIZATION 0.75E-4
> >            &END LOCALIZE
> >            &EPR
> >                &PRINT
> >                    &G_TENSOR
> >                        FILENAME regtest-gtens
> >                        &XC
> >                            &XC_FUNCTIONAL
> >                                !SECTION_PARAMETERS PBE
> >                                &XALPHA
> >                                    XA 0.7
> >                                &END XALPHA
> >                            &END XC_FUNCTIONAL
> >                        &END XC
> >                    &END G_TENSOR
> >                &END PRINT
> >            &END EPR
> >        &END LINRES
> >    &END PROPERTIES
>
> > &END FORCE_EVAL


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