How cp2k control the output

[sungen... at gmail.com]

Hello everyone,

        I am a newbie about CP2K, and I have a stupid question ...  .
        I am confused about how CP2K controls the output during the 
calculations. There are many print sections, and they are in different 
levels. I'm quite 
        confused by the philosophy behind this.  Is there any instruction 
or tutorials on this?

        Specifically, I have two questions ,
         Firstly  I don't understand the meaning of the iteration levels, 
and the print_key in the documents.
         Secondly, I ran into problems when I am trying the example of 
structure optimization of water in tutorials:  The output of positions in 
the file  H2O-pos-1.xyz seems not at every time the force was calculated. I 
want to output the positions of atoms every time the positions are changed, 
how should I modifiy the input.  There are many files  localLog_p(#precess 
number),  which are created  but none is there.  I find a similar question 
in this mailist long   ago. And this is likely a bug then, but my cp2k is 
the newest version (2.6). So is this right ?


         Thank you for any suggestions !

The input for water optimization, exactly same as in the tutorials:

&GLOBAL
  PROJECT H2O
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &SUBSYS
    &CELL
      ABC 12.4138 12.4138 12.4138
    &END CELL
    &COORD
      O      12.235322       1.376642      10.869880
      H      12.415139       2.233125      11.257611
      H      11.922476       1.573799       9.986994
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
  &DFT
    BASIS_SET_FILE_NAME ./BASIS_SET
    POTENTIAL_FILE_NAME ./POTENTIAL
    &QS
      EPS_DEFAULT 1.0E-7
    &END QS
    &MGRID
      CUTOFF 200
      NGRIDS 4
      REL_CUTOFF 30
    &END MGRID
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-05
      MAX_SCF 200
      &DIAGONALIZATION T
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING T
        ALPHA 0.5
        METHOD PULAY_MIXING
        NPULAY 5
      &END MIXING
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
&END FORCE_EVAL
&MOTION
  &GEO_OPT
    TYPE MINIMIZATION
    MAX_DR    1.0E-03
    MAX_FORCE 1.0E-03
    RMS_DR    1.0E-03
    RMS_FORCE 1.0E-03
    MAX_ITER 200
    OPTIMIZER CG
    &CG
      MAX_STEEP_STEPS  0
      RESTART_LIMIT 9.0E-01
    &END CG
  &END GEO_OPT
  &CONSTRAINT
    &FIXED_ATOMS
      COMPONENTS_TO_FIX XYZ
      LIST 1
    &END FIXED_ATOMS
  &END CONSTRAINT
&END MOTION


       
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