[CP2K:530] Problem when adding LOCALIZE section

[Teodoro Laino]

Ciao Marcel,

How is it going?
there have been few commits  in the last 2 months touching the  
localization module.
If this input is working with an old version (3 months ago) of cp2k  
very probably a bug was introduced recently (not present in the  
regtest)..
Can you help us in tracking the bug?

The first thing to do is to try a version dated 2007-12-19.
For doing that you've to do a CVS update:

[..] cvs.berlios.de:/cvsroot/cp2k co -D2007-12-19 cp2k

or if you say that it was working in octover just try a whatever  
october day: something like 2007-10-10

you will get an updated version at the 19th of December..  Can you  
please check if with that one your input file is working?
Let me know in case we can proceed together in tracking the problem.  
How long do you need to run this input to see the problem?

Wait for your news!
Ciao,
Teo

On 9 Jan 2008, at 16:49, mbaer wrote:

>
> Dear all,
>
> i am using the 2.0.0 Version from 08.01.2008 of cp2k (just sopt
> compiled with ifort-10.0 and g95) and encountered a problem when i try
> to localize the WF during a md simulation to write the wannier
> centers. The Energy is calculated correctly, but the dynamics after
> the first localization is screwed up and the simulation is no longer
> stable. I checked against an older executable from oct. there it
> worked without any problems.
>
>
> Here is an input from the QS regtest (H2O-md.inp). Just need to add a
> LOCALIZE subsection to reproduce the error for this minimal setup.
>
>  &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     &MGRID
>       CUTOFF 200
>       NGRIDS 4
>       REL_CUTOFF 20
>     &END MGRID
>     &QS
>       EPS_DEFAULT 1.0E-12
>       EPS_GVG 1.0E-6
>       EPS_PGF_ORB 1.0E-6
>     &END QS
>     &SCF
>       EPS_SCF 1.0E-6
>       MAX_SCF 150
>       SCF_GUESS atomic
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL Pade
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 6.000 6.000 6.000
>       UNIT ANGSTROM
>     &END CELL
>     &COORD
>     O   -4.583297689         5.333952476         1.560053386
>     O   -4.583297689         8.333952476         1.560053386
>     H   -3.777665523         5.331555748        0.9431994470
>     H   -5.081559801         4.589889965         1.176941208
>     H   -3.777665523         8.331555748        0.9431994470
>     H   -5.081559801         7.589889965         1.176941208
>     &END COORD
>     &KIND O
>       BASIS_SET DZVP-GTH-PADE
>       POTENTIAL GTH-PADE-q6
>     &END KIND
>     &KIND H
>       BASIS_SET DZVP-GTH-PADE
>       POTENTIAL GTH-PADE-q1
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>
>   PROJECT H2O-md
>   RUN_TYPE MD
>   PRINT_LEVEL LOW
> &END GLOBAL
> &MOTION
>   &MD
>     ENSEMBLE NVT
>     STEPS 5
>     TIMESTEP 0.5
>     TEMPERATURE 300.0
>     &THERMOSTAT
>       &NOSE
>         LENGTH 3
>         YOSHIDA 3
>         TIMECON 1000.
>         MTS 2
>       &END NOSE
>     &END
>   &END MD
> &END MOTION
>
>
> The section i have added is:
>
>      &LOCALIZE
>        METHOD CRAZY
>        OPERATOR BERRY
>        EACH_STEP 1
>       &END LOCALIZE
>
>
> Any suggestions what might cause this, or am i doing the localization
> the wrong way?
>
>
>
>
> Regards,
> Marcel Baer
> >