[CP2K:2373] Re: Different version, different result?
Juerg Hutter
hut... at pci.uzh.ch
Tue Nov 3 08:39:04 UTC 2009
Hi
there was a change in algorithm for the solution of the
linear response equations. As you can see it now
converges much faster. The problem is that the convergence
criteria has also changed. You should set the EPS value
in LINRES to 1.e-6 or lower to get similarly converged vectors
as before.
regards
Juerg
----------------------------------------------------------
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:
>
> 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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