Cons Qty is still increasing

[ning.zh... at gmail.com]

I am run MD simulation of WO2(OH)2(H2O) with tetrahedral configuration. I 
have run it up to 90 ps. This is my input file：
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    CHARGE -1
    MULTIPLICITY 1
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
 ####   BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME POTENTIAL

    &MGRID
      CUTOFF 280
      REL_CUTOFF 30
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      WF_INTERPOLATION ASPC
      EXTRAPOLATION_ORDER 3 
    &END QS
    &SCF
      MAX_SCF 150
      SCF_GUESS ATOMIC
      &OT ON
        PRECONDITIONER FULL_KINETIC
        MINIMIZER DIIS
      &END OT
      &OUTER_SCF
        MAX_SCF 50
        EPS_SCF 1.0E-5
      &END OUTER_SCF
 
      &PRINT
        &RESTART OFF
        &END
      &END

    # SCF_GUESS        RESTART
    # EPS_SCF      1.0E-7
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_DERIV SPLINE2_SMOOTH
        XC_SMOOTH_RHO NN10
      &END XC_GRID
    &END XC
  &END DFT

  &SUBSYS
    &CELL
      PERIODIC XYZ
      ABC 9.86 9.86 9.86
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME   WO2-2OH-2H2O-box-dH-H2O.xyz
      COORD_FILE_FORMAT xyz
    &END TOPOLOGY
   &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &KIND W
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-BLYP-q14
    &END KIND
 ###    &COLVAR
 ###    &DISTANCE
 ###      ATOMS 7 8
 ###    &END DISTANCE
 ###   &END COLVAR
 ###   &COLVAR
 ###    &ANGLE
 ###      ATOMS 8 7 9
 ###    &END ANGLE
 ###   &END COLVAR
 ###   &COLVAR
 ###    &ANGLE
 ###      ATOMS 1 7 8
 ###    &END ANGLE
 ###   &END COLVAR
  &END SUBSYS
&END FORCE_EVAL

&GLOBAL
  PROJECT WO2-2OH-2H2O-dH-H2O_MD
  RUN_TYPE MD
  PRINT_LEVEL LOW

  &TIMINGS
     THRESHOLD 0.000001
  &END
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 100000
    TIMESTEP 0.5
    TEMPERATURE 300.0    
  ###  TEMP_TOL 50.0
    &THERMOSTAT
     TYPE NOSE
     &NOSE
      TIMECON 100
     &END NOSE
    &END THERMOSTAT
  &END MD
 ## &CONSTRAINT
 ##  &COLLECTIVE
 ##   &RESTRAINT
 ##     K [hartree] 0.5
 ##   &END RESTRAINT
 ##    COLVAR 1
 ##    INTERMOLECULAR
 ##    TARGET [angstrom] 1.89
 ##  &END COLLECTIVE
 ##  &COLLECTIVE
 ##   &RESTRAINT
 ##     K [hartree] 0.05
 ##   &END RESTRAINT         
 ##    COLVAR 2       
 ##    INTERMOLECULAR 
 ##    TARGET [rad] 1.87    
 ##  &END COLLECTIVE  
 ##  &COLLECTIVE 
 ##   &RESTRAINT
 ##     K [hartree] 0.05
 ##   &END RESTRAINT     
 ##    COLVAR 3       
 ##    INTERMOLECULAR 
 ##    TARGET [rad] 2.04    
 ##  &END COLLECTIVE 
####   &LAGRANGE_MULTIPLIERS ON
####     COMMON_ITERATION_LEVELS  3 
####   &END   
##  &END CONSTRAINT
##  &PRINT                   
##   &TRAJECTORY             
##    &EACH                  
##      MD 100               
##    &END                   
##   &END                    
##   &VELOCITIES OFF         
##   &END                    
##   &FORCES OFF             
##   &END                    
##   &RESTART_HISTORY OFF    
##   &END                    
##   &RESTART                
##    &EACH                  
##      MD 10                
##    &END                   
##   &END                    
##  &END                     
&END MOTION

&EXT_RESTART
  RESTART_FILE_NAME WO2-2OH-2H2O-dH-H2O_MD-1.restart
&END EXT_RESTART


在 2015年8月10日星期一 UTC+8下午4:59:33，Samuel Andermatt写道：
>
> Please provide the information listed here: 
> http://www.cp2k.org/howto:gethelp
>
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