Why the trajecoty of na atom is fixed ?

[jia]

<https://lh3.googleusercontent.com/-aDOG1a8wmP4/VcjXYKHMLHI/AAAAAAAAAMA/UeDXIFIt5h4/s1600/Screenshot%2Bfrom%2B2015-08-10.png>

figure 1




Hello,
The figure 1 is the result of DFTMD of a model system (2H2O - 2Na )  using 
CP2K 2.6. The trajectory of all atoms is shown here.
As you can see from the trajectory, the water molecules is moving  during 
the 3 ps time period, but the Na atoms not. It seems that they are fixed. I 
have tried other systems (2H2O-2Li, 2H2O-2Cl) with similar input , no atoms 
is fixed there. (see figure 2)


<https://lh3.googleusercontent.com/-T8CLO5k9pQ4/VcjbSO60CYI/AAAAAAAAAMM/BcEbcnVgK0E/s1600/Screenshot%2Bfrom%2B2015-08-10-fig2.png>

figure 2


Could someone please suggest me where is wrong in the simulation?  The 
input file is as follows. Thanks!

Best regards,
jia


input:

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME ./BASIS_MOLOPT
    POTENTIAL_FILE_NAME ./GTH_POTENTIALS
    &MGRID
      CUTOFF 300
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      WF_INTERPOLATION PS
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
#      SCF_GUESS ATOMIC
      &OT ON
#        MINIMIZER DIIS
      &END OT
     SCF_GUESS        RESTART
     EPS_SCF      5.0E-7
     MAX_SCF 300

    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
            TYPE DFTD3
            CALCULATE_C9_TERM .TRUE.
            REFERENCE_C9_TERM .TRUE.
            LONG_RANGE_CORRECTION .TRUE.
            PARAMETER_FILE_NAME ./dftd3.dat
            REFERENCE_FUNCTIONAL PBE
            R_CUTOFF 8.
            EPS_CN 0.01
         &END PAIR_POTENTIAL
      &END vdW_POTENTIAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 31.00 15.6404 15.6404
    &END CELL
    &COORD
      Na    1.2962887499096894E+01    1.2295273153310035E+01   
 1.4208821655264259E+01
      Na    1.2291144356361610E+01    4.3563867602355567E-02   
 7.9483474865053152E+00
      O    2.2241968510425036E+00    4.5518135434738101E+00   
 6.5536411797903718E+00
      H    2.4867064046620353E+00    4.7403384589029143E+00   
 7.4756836487242460E+00
      H    1.8258611320965084E+00    3.6350263378980761E+00   
 6.4892048508476918E+00
      O    3.7704893907956558E+00    9.5503054982719924E+00   
 1.2806596984910234E+01
      H    4.0764009642940087E+00    1.0180496826699695E+01   
 1.2115328686085089E+01
      H    2.9239079442135907E+00    9.2048384808321888E+00   
 1.2405445167394735E+01
    &END COORD
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &KIND I
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q7
    &END KIND
    &KIND Li
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q3
    &END KIND
    &KIND Na
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q9
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

&GLOBAL
  PROJECT 2w_2Na
  RUN_TYPE MD
  PRINT_LEVEL HIGH
&END GLOBAL

&MOTION
  &GEO_OPT
    TYPE minimization
    OPTIMIZER BFGS
    MAX_ITER 20
  &END GEO_OPT

  &MD
    &THERMOSTAT
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON 1000.
        MTS 2
      &END NOSE
    &END THERMOSTAT
    ENSEMBLE NVT
    STEPS 1000000
    TIMESTEP 0.5
    TEMPERATURE 330.0
    TEMP_TOL 80
  &END MD

  &PRINT
   &TRAJECTORY
     &EACH
       MD 1
     &END EACH
   &END TRAJECTORY
   &VELOCITIES ON
     &EACH
       MD 1
     &END EACH
   &END VELOCITIES
   &FORCES ON
     &EACH
       MD 1
     &END EACH
   &END FORCES

   &RESTART_HISTORY
     &EACH
       MD 1000
     &END EACH
   &END RESTART_HISTORY
   &RESTART
     BACKUP_COPIES 1
     &EACH
       MD 1
     &END EACH
   &END RESTART
  &END PRINT
&END MOTION

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