[CP2K:2371] Different version, different result?

Juerg Hutter hut... at pci.uzh.ch
Fri Oct 30 13:15:42 CET 2009


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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