Different version, different result?
Andy Van Yperen-De Deyne
andy.vanyp... at ugent.be
Fri Oct 30 16:14:06 UTC 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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