[CP2K-user] [CP2K:20011] Re: Query regarding CP2K polarizability calculation

[Simantini Paul]

The script is given below:

&GLOBAL
  PROJECT LiCl_10
  RUN_TYPE MD
  PRINT_LEVEL low
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &PROPERTIES
    &LINRES
      &POLAR T
      &END
    &END
  &END
  &DFT
    BASIS_SET_FILE_NAME 
/home/clarka-group1/AIMDtraining/aqueousLiCl/water_Licl_16_1//Basis_Set.vanda
    POTENTIAL_FILE_NAME 
/home/clarka-group1/AIMDtraining/aqueousLiCl/water_Licl_16_1//Potential.vanda
    MULTIPLICITY 1
    &MGRID
      CUTOFF 600
      NGRIDS 5
    &END
    &SCF
      SCF_GUESS ATOMIC
      MAX_SCF 600
      EPS_SCF 5.0E-06
      CHOLESKY OFF
      &OT
        MINIMIZER DIIS
        LINESEARCH 3PNT
        PRECONDITIONER FULL_ALL
      &END
      &PRINT
        &RESTART
          &EACH
            MD 0
          &END
        &END
      &END
    &END SCF

     &XC
      &XC_FUNCTIONAL PBE
      &END
      &XC_GRID
        XC_DERIV NN10_SMOOTH
        XC_SMOOTH_RHO NN10
      &END
    &END
  &END

  &SUBSYS
    &CELL
      ABC 10.35 10.35 10.35
    &END
    &TOPOLOGY
      COORD_FILE 10.xyz
      COORDINATE XYZ
    &END

    &KIND H
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE
    &END
    &KIND O
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE
    &END
    &KIND Li
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
    &END
    &KIND Cl
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE
    &END

  &END
&END

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 10000
    TIMESTEP 1.0
    &THERMOSTAT
      TYPE NOSE
      &NOSE
        TIMECON 10
      &END
    &END
    TEMPERATURE 298
  &END
  &PRINT
    &RESTART
      &EACH
        MD 1
      &END
   &END
    &TRAJECTORY
      FORMAT XYZ
   &END
 &END
&END MOTION
On Wednesday, March 6, 2024 at 12:28:20 PM UTC-7 Simantini Paul wrote:

> I am reaching out to discuss a query I encountered while performing AIMD 
> calculations with the CP2K software. 
>
> Specifically, I am seeking assistance in calculating the individual 
> polarization matrix from CP2K. While utilizing the Polar input under 
> FORCE_EVAL -> PROPERTIES -> LINRES -> POLAR, I observed that the output 
> provides the bulk polarization of the entire system. 
>
> I would greatly appreciate your guidance and expertise on how to obtain 
> the individual polarization matrix through CP2K.
>

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