[CP2K-user] [CP2K:12442] Mixed Hamiltonian Simulation

[Patrick Gono]

Dear Farzaneh,

Unfortunately, the mixing equation does not display for me. I can only
assume it represents linear mixing like this: H = lambda * H2 + (1 -
lambda) * H1.

In case it does, please find attached the input file for a mixed
Hamiltonian molecular dynamics simulation with different charges. The file
input.inp will, upon submitting it as the input file, include input.inc
twice, each version with the appropriate charge (defaulted to 0 in one
case, equal to 1 in the other). I hope that you can adapt this input to
your needs.

Yours sincerely,
Patrick Gono

On Thu, Oct 31, 2019 at 2:47 PM farzaneh sarrami <sarrami... at gmail.com>
wrote:

>
>
> Hi Cp2k professionals,
>
> I want to do Mixed Hamiltonian Simulation for reduced and oxidised state
> (Ab initio-MD) I know it can be done in Cp2k but I don't know how?
> I am using this equation with coupling parameter (which can change from 0
> to 1)
>
>
> I really appreciate if you can give me practical advices to do this.
>
>
> Farzaneh
>
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&FORCE_EVAL
  METHOD  ${METHOD}

  &MIXED
    MIXING_TYPE GENMIX
    &GENERIC
      ! X: Energy force_eval 2 (system 1)
      ! Y: Energy force_eval 3 (system 2)
      MIXING_FUNCTION (1 - k) * X + k * Y
      VARIABLES X Y 
      PARAMETERS k  
      VALUES ${LAMBDA} 
    &END

	! number of MPI processes for each FORCE_EVAL
    GROUP_PARTITION 256 256

    &PRINT
      &DIPOLE OFF
      &END
    &END
  &END MIXED

  &DFT     
    BASIS_SET_FILE_NAME    ./BASIS
    BASIS_SET_FILE_NAME    ./BASIS_MOLOPT
    POTENTIAL_FILE_NAME    ./GTH_POTENTIALS
    WFN_RESTART_FILE_NAME  ./RESTART-${a}.wfn 

	LSD
	
@IF ${a}==2
	! charge 0 by default in system 1; set to 1 in system 2
    CHARGE 			1
@ENDIF	

    &MGRID
      CUTOFF       500
      REL_CUTOFF    60
    &END MGRID

    &QS
      EPS_DEFAULT  1.0E-15
    &END QS

    &SCF
      SCF_GUESS  RESTART
      EPS_SCF    1.0E-6
      MAX_SCF    50
      &OT
        MINIMIZER       CG
        PRECONDITIONER  FULL_SINGLE_INVERSE
      &END
	  
      &OUTER_SCF
        EPS_SCF  1.0E-6
        MAX_SCF  20
      &END
	  
      &PRINT
        &RESTART ON
          &EACH
            MD 100
          &END EACH
        &END RESTART
      &END PRINT
    &END SCF

    &XC
      &XC_FUNCTIONAL
        &LIBXC
          FUNCTIONAL  XC_GGA_X_RPW86  XC_GGA_C_PBE
        &END LIBXC
      &END XC_FUNCTIONAL

      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL NON_LOCAL
         &NON_LOCAL
           TYPE RVV10
           PARAMETERS  9.3  0.0093
           KERNEL_FILE_NAME  ./rVV10_kernel_table.dat
           CUTOFF      400
         &END NON_LOCAL
      &END vdW_POTENTIAL
    &END XC

    &PRINT
      &MO_CUBES
        NHOMO 1
        NLUMO 1
        WRITE_CUBE F
        &EACH 
          MD 1
        &END EACH
      &END MO_CUBES
    &END PRINT
  &END DFT

  &SUBSYS
    &CELL
      ABC [angstrom]    YOUR CELL PARAMETERS
    &END CELL
 
    &TOPOLOGY
      COORD_FILE_NAME   ./YOUR_STRUCTURE.xyz
      COORD_FILE_FORMAT xyz
    &END TOPOLOGY

    &KIND Ti            
      BASIS_SET  DZVP-MOLOPT-SR-GTH-q12
      POTENTIAL  GTH-PBE-q12
    &END KIND

    &KIND H
      BASIS_SET       cc-TZ
      POTENTIAL  GTH-PBE-q1
    &END KIND

    &KIND O
      BASIS_SET       cc-TZ
      POTENTIAL  GTH-PBE-q6
    &END KIND

  &END SUBSYS
&END FORCE_EVAL

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