[CP2K-user] Dipole moments in CP2K

[Ant]

Dear Marcella:

Thank you very much for your reply.  

I can provide the following input file that I have been using as a 
template.  As I said, when I use a lower pressure, my results coincide with 
the ones calculated using the other code that my colleague used.  When I 
use a higher pressure, the results are very different.  I'm not sure if 
there is enough information to identify potential problems; however, maybe 
a more experienced user might see a setting I have used that is not 
optimal.  Thank you.

&GLOBAL

  PROJECT XXX

  RUN_TYPE MD

&END GLOBAL


&FORCE_EVAL

  STRESS_TENSOR  ANALYTICAL

  METHOD  Quickstep

  &DFT

    &PRINT

      &MOMENTS

      FILENAME = moments

      ADD_LAST NUMERIC

      PERIODIC TRUE

      &EACH

        MD 1

      &END

      &END MOMENTS

    &END PRINT


    BASIS_SET_FILE_NAME BASIS_MOLOPT

    POTENTIAL_FILE_NAME POTENTIAL_SET


    CHARGE 0

    MULTIPLICITY 1


    &MGRID

       CUTOFF [Ry] XXX

       REL_CUTOFF [Ry] XXX

    &END


    &QS

       EPS_DEFAULT 1.0E-10

       EXTRAPOLATION ASPC

       EXTRAPOLATION_ORDER 4

    &END QS


    &POISSON

       PERIODIC XYZ

    &END


    &SCF

      SCF_GUESS ATOMIC

      MAX_SCF 30

      EPS_SCF 1.0E-6

      &OT

        PRECONDITIONER FULL_SINGLE_INVERSE

        MINIMIZER DIIS

      &END OT

      &OUTER_SCF

        MAX_SCF 10

        EPS_SCF 1.0E-6

      &END

      &PRINT

        &RESTART OFF

        &END

      &END

    &END SCF


    &XC

      &XC_FUNCTIONAL

         &PBE

         &END

      &END XC_FUNCTIONAL

      &XC_GRID

            XC_DERIV  SPLINE2_SMOOTH

            XC_SMOOTH_RHO NN50

      &END XC_GRID

      &VDW_POTENTIAL

         POTENTIAL_TYPE PAIR_POTENTIAL

         &PAIR_POTENTIAL

            PARAMETER_FILE_NAME dftd3.dat

            TYPE DFTD3

            REFERENCE_FUNCTIONAL PBE

            R_CUTOFF [angstrom] 16

         &END

      &END VDW_POTENTIAL

    &END XC

  &END DFT


  &SUBSYS

    &CELL

      ABC XXX XXX XXX

    &END CELL

    &COORD

      XXX

    &END COORD

    &TOPOLOGY

      CONNECTIVITY GENERATE

      &GENERATE

        BONDLENGTH_MAX 7

      &END

    &END

    &KIND H

      BASIS_SET DZVP-MOLOPT-SR-GTH

      POTENTIAL GTH-NLCC-PBE-q1

    &END KIND

    &KIND O

      BASIS_SET DZVP-MOLOPT-SR-GTH

      POTENTIAL GTH-NLCC-PBE-q6

    &END KIND

  &END SUBSYS

&END FORCE_EVAL


&MOTION

 &MD

   ENSEMBLE  NPT_I

   TEMPERATURE  [K] XXX

   TIMESTEP [fs] 0.5

   STEPS XXX

   &THERMOSTAT

     &NOSE

       LENGTH 3

       YOSHIDA 3

       TIMECON 1000

       MTS 2

     &END NOSE

   &END THERMOSTAT

   &BAROSTAT

     PRESSURE XXX

   &END BAROSTAT

  &END MD

  &PRINT

    &CELL

    &END

    &RESTART_HISTORY OFF

    &END

  &END PRINT

&END MOTION

On Wednesday, 4 September 2019 08:06:20 UTC+1, Marcella Iannuzzi wrote:
>
> Dear Ant, 
>
> There are no particular issues in calculating the dipole moment with cp2k, 
> provided that the right methods and settings are used. 
> It is not possible to give any advise with respect to the comparison to 
> other codes without more information. 
>
> Regards
> Marcella
>
> On Tuesday, September 3, 2019 at 6:18:03 PM UTC+2, Ant wrote:
>>
>> I would like to repost a question I first asked a few days ago.  There 
>> were no responses and the question was likely unclear.  I hope to have 
>> improved it.
>>
>> I would like to use CP2K (Quickstep) to reproduce a predecessor's 
>> calculations of the static relative permittivity.  He used a different 
>> code.  So far our results are the same at lower pressure, but differ as 
>> pressure increases.  I am trying to figure out why this might be happening.
>>
>> In CP2K, the calculation involves outputting the dipole moment.  Maybe 
>> there is someone out there who knows whether CP2K may have advantages or 
>> disadvantages as far as calculating the dipole moment compared to other 
>> codes?  
>>
>> I have used the same physical conditions/ensemble, time step, 
>> functional, kinetic energy cutoff, and boundary conditions (periodic) as my 
>> predecessor did.  He used twice the number of molecules that I'm using and 
>> he also used "heavy" water.  There's no other information available.  I'm a 
>> bit of a newbie, so if anyone knows of any other possible source of 
>> discrepancy, I would be grateful for any tips.  Thank you. 
>>
>>
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