[CP2K-user] [CP2K:18107] Re: Help for 2nd order CPMD

[DMITRII Drugov]

Dear Marcella,

Thank you for this information.
Let's see how it goes.
I will keep you posted if something comes up.

Kind regards,
Dmitrii

On Sun, Nov 27, 2022 at 7:46 PM Marcella Iannuzzi <marci.akira at gmail.com>
wrote:

> Dear Dmitrii
>
> The parameters are determined by testing.
> One has to find the conditions for which the  noise term generates the
> correct average temperature, as measured by the equipartition theorem.
> This leads to the correct sampling.
> Gamma should be small, as long as the error in the forces is small. Under
> these conditions the dynamical properties are  correct.
> The first term of comparison to determine the accuracy of the SGCP
> description is obtained from the deviations in  energy  and  forces  with
>  respect  to  the  BO  values  at the same coordinates.
> The force deviation has to have a vanishing average, and also that the
> distribution of errors should be Gaussian.
>
> Regards
> Marcella
>
> On Sunday, November 27, 2022 at 3:19:47 AM UTC+1 dresear... at gmail.com
> wrote:
>
>>
>> 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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