[CP2K:6890] Why the trajecoty of na atom is fixed ?

[jia]

Yes, I simulated the neutral atoms. 

On Monday, August 10, 2015 at 8:02:11 PM UTC+2, bharat wrote:
>
> Are Na ions neutral? If not, you have to define the CHARGE under &DFT.  
>
> On Mon, Aug 10, 2015 at 1:13 PM, jia <huang... at gmail.com <javascript:>> 
> wrote:
>
>>
>> <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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>
>
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