[CP2K-user] [CP2K:18307] Re: Help for 2nd order CPMD

[Moon Moon]

Hello, are your sure that you had set SGCP MD correctly?
I think your input file just shows a BOMD with using Langevin ensemble.
Some input files show that the MAX_SCF_HISTORY parameter should be used to 
limit convergence times in SGCP MD.

Best regards,
Moon

在2022年11月27日星期日 UTC+9 11:19:47<dresear... at gmail.com> 写道：

>
> Dear CP2k community,
>
> I am trying to run the 2nd order CPMD. I have ionic liquid system in NVT 
> ensemble. 
> Could you please advice how to select GAMMA and NOISY_GAMMA?
>
> Also in this section below.
>
> &MOTION
>   &MD
>     ENSEMBLE LANGEVIN
>     ...
>     &LANGEVIN
>       GAMMA 0.001
>     &END LANGEVIN
>     ...
>   &END MD
>
>
> I have my BOMD script below.
>
> Many thanks,
> Dmitrii
>
>
>
> &FORCE_EVAL
>   METHOD QS
>   &DFT
>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>     POTENTIAL_FILE_NAME GTH_POTENTIALS
>     CHARGE 0
>     MULTIPLICITY 1
>     &MGRID
>       CUTOFF 400
>       NGRIDS 4
>       REL_CUTOFF 40
>     &END MGRID
>     &QS
>        METHOD GAPW
>        EPS_DEFAULT 1.0E-12
>        EXTRAPOLATION ASPC
>        EXTRAPOLATION_ORDER 3
>     &END
>     &SCF
>       SCF_GUESS ATOMIC
>       EPS_SCF 1.0E-6
>       MAX_SCF 15
>       &OT
>        MINIMIZER DIIS
>        PRECONDITIONER FULL_KINETIC
>        &END OT
>       &OUTER_SCF
>        EPS_SCF 1.0E-6
>        MAX_SCF 20
>       &END
>       &PRINT
>        &RESTART
>         &EACH
>          MD 0
>         &END EACH
>        &END
>       &END
>     &END SCF
>    
>     &XC
>       &XC_FUNCTIONAL BLYP
>       &END XC_FUNCTIONAL
>       &XC_GRID
>        XC_DERIV NN10_SMOOTH
>        XC_SMOOTH_RHO NN10
>       &END XC_GRID
>       &vdW_POTENTIAL
>         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>          &PAIR_POTENTIAL
>             PARAMETER_FILE_NAME dftd3.dat
>                TYPE DFTD3
>                REFERENCE_FUNCTIONAL BLYP
>         &END PAIR_POTENTIAL
>      &END vdW_POTENTIAL
>     &END XC
>     &POISSON
>       PERIODIC xyz
>       POISSON_SOLVER PERIODIC
>     &END POISSON
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 19.3457 19.3457 19.3457
>       PERIODIC xyz
>     &END CELL
>     &TOPOLOGY
>       COORD_FILE_NAME npt.xyz
>       COORD_FILE_FORMAT XYZ
>     &END TOPOLOGY
>     &KIND H                              
>       BASIS_SET TZV2P-MOLOPT-GTH
>       POTENTIAL GTH-BLYP-q1            
>     &END KIND
>     &KIND Al
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-BLYP-q3
>     &END KIND
>     &KIND F
>       BASIS_SET TZVP-MOLOPT-GTH
>       POTENTIAL GTH-BLYP-q7
>     &END KIND
>     &KIND O
>       BASIS_SET TZVP-MOLOPT-GTH
>       POTENTIAL GTH-BLYP-q6
>     &END KIND
>     &KIND C
>       BASIS_SET TZVP-MOLOPT-GTH
>       POTENTIAL GTH-BLYP-q4
>     &END KIND
>     &KIND S
>       BASIS_SET TZVP-MOLOPT-GTH
>       POTENTIAL GTH-BLYP-q6
>     &END KIND
>     &KIND N
>       BASIS_SET TZVP-MOLOPT-GTH
>       POTENTIAL GTH-BLYP-q5
>     &END KIND
>    &END SUBSYS
> &END FORCE_EVAL
>
> &GLOBAL
>   PROJECT IL_nvt
>   RUN_TYPE MD
>   PRINT_LEVEL LOW
>   FFTW_PLAN_TYPE EXHAUSTIVE
> &END GLOBAL
> &MOTION
>  &MD
>   ENSEMBLE NVT
>   STEPS 2000
>   TIMESTEP 0.5
>   &THERMOSTAT
>    TYPE NOSE
>    REGION MASSIVE
>    &NOSE
>     TIMECON 10.00
>    &END NOSE
>   &END THERMOSTAT
>   TEMPERATURE 303
>  &END MD
>   &PRINT
>    &TRAJECTORY
>      &EACH
>        MD 1
>      &END EACH
>    &END TRAJECTORY
>    &VELOCITIES OFF
>    &END VELOCITIES
>    &FORCES OFF
>    &END FORCES
>    &RESTART_HISTORY
>      &EACH
>        MD 500
>      &END EACH
>    &END RESTART_HISTORY
>    &RESTART
>      BACKUP_COPIES 3
>      &EACH
>        MD 1
>      &END EACH
>    &END RESTART
>   &END PRINT
> &END
> &EXT_RESTART
>   RESTART_FILE_NAME nvt-1.restart
> &END
>
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