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

[Bharat Sharma]

Are Na ions neutral? If not, you have to define the CHARGE under &DFT.

On Mon, Aug 10, 2015 at 1:13 PM, jia <huangji... at gmail.com> 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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