Problem when adding LOCALIZE section

[mbaer]

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