Problem when adding LOCALIZE section

[mbaer]

Hi Teo,

i am doing fine, thanks. I will try to track the error through the
cvs. It
just needs two or three steps to see that the simulation is no longer
reasonable.

Best,
Marcel


On Jan 9, 5:03 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> 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