[CP2K:6529] Re: Only CELL_OPT with the given structure of the molecule

[arobendo mondal]

Thank you Samuel and Florian.

I already tried something like this. I don't know why but CONSTRAINTS
didn't worked. Below is the setting I am using. I have also attached the
cell_opt-pos file.

Could you please suggest me what else can be done.

Best wishes
Arobendo

Input file :

###############################################################

&GLOBAL
  PROJECT Result-fe-dimer-cell_opt
  RUN_TYPE CELL_OPT
&END GLOBAL

###############################################################

&FORCE_EVAL
  METHOD QS
  STRESS_TENSOR ANALYTICAL
  #---------------------------------------------------------
  &DFT
    BASIS_SET_FILE_NAME ../../../../Project_CP2K/pot-set/BASIS_MOLOPT
    POTENTIAL_FILE_NAME ../../../../Project_CP2K/pot-set/POTENTIAL
    UKS
    CHARGE                0
    MULTIPLICITY          33
    &MGRID
      CUTOFF 300
    &END MGRID
    &QS
      METHOD GPW
    &END QS
    &SCF
      SCF_GUESS           ATOMIC
      EPS_SCF             1.E-6
      MAX_SCF             100
      &OUTER_SCF
        EPS_SCF           1.E-6
        MAX_SCF           20
      &END OUTER_SCF
      &OT
        ALGORITHM IRAC
        PRECONDITIONER FULL_ALL
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL       PBE
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_SMOOTH_RHO     NN10
        XC_DERIV          SPLINE2_SMOOTH
      &END XC_GRID
    &END XC
  &END DFT
  #-----------------------------------------------------------
  &SUBSYS
    &CELL
      ABC [angstrom]      14.0995    14.0995     34.5177
      PERIODIC            XYZ          # default= XYZ
    &END CELL
    &COORD
      @INCLUDE      './fe-4dimer.xyz'
    &END COORD
    &KIND           H
      BASIS_SET    SZV-MOLOPT-SR-GTH-q1
      POTENTIAL    GTH-PADE-q1
    &END KIND
    &KIND           C
      BASIS_SET    SZV-MOLOPT-SR-GTH-q4
      POTENTIAL    GTH-PADE-q4
    &END KIND
    &KIND           O
      BASIS_SET    SZV-MOLOPT-SR-GTH-q6
      POTENTIAL    GTH-PADE-q6
    &END KIND
    &KIND           Si
      BASIS_SET    SZV-MOLOPT-SR-GTH-q4
      POTENTIAL    GTH-PADE-q4
    &END KIND
    &KIND           Fe
      BASIS_SET    SZV-MOLOPT-SR-GTH-q16
      POTENTIAL    GTH-PADE-q16
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
############################################################
&MOTION
  &CONSTRAINT
    &FIXED_ATOMS
      COMPONENTS_TO_FIX XYZ
      LIST 1 90 179 268 357 446 535 624   #
    &END FIXED_ATOMS
  &END CONSTRAINT
  &CELL_OPT
    EXTERNAL_PRESSURE 0.0
    TYPE DIRECT_CELL_OPT
    OPTIMIZER CG
    MAX_ITER 20
    KEEP_ANGLES
    &CG
      &LINE_SEARCH
        TYPE 2PNT
        &2PNT
        &END 2PNT
      &END LINE_SEARCH
    &END CG
  &END CELL_OPT

# &CELL_OPT
#    TYPE                  DIRECT_CELL_OPT  # default= DIRECT_CELL_OPT
#    MAX_ITER              200          # default= 200
#    OPTIMIZER             BFGS         # default= BFGS; for large systems:
CG
#    EXTERNAL_PRESSURE [bar] 1.0        # default= 1.0 [bar]
#    KEEP_ANGLES                        # default= .FALSE.
# &END
 &GEO_OPT
    MAX_ITER              200          # default= 200
    OPTIMIZER             BFGS         # default= BFGS ; for large systems:
CG
 &END GEO_OPT
&END MOTION
############################################################


On Tue, May 5, 2015 at 12:16 PM, Florian Schiffmann <flosch... at gmail.com
> wrote:

> Hi,
>
> CONSTRAINTS will only work as restraints in geometry and cell
> optimizations. There is one exception and that is the FIXED_ATOMS part of
> cp2k. For what you want to do, I would either recommend a restraint on the
> Fe-Fe distance via a COLVAR or using fixed atoms on your whole system and
> run a cell optimization.In the latter case use the Cell_opt method GEO_OPT
> and CG as minimizer. Not 100% sure CP2K will be happy about such drastic
> measures but it will either crash or do what you want.
>
> Cheers
> Flo
>
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