[CP2K:6596] The structure was disordered in geometry optimization

[S Ling]

Hi

Please remove "SYMMETRY MONOCLINIC" from &CELL subsection and run the
calculation again and see how it looks like. The MONOCLINIC symmetry in
CP2K assumes the beta lattice angle is non-orthogonal. In your case, you
have the alpha lattice angle being non-orthogonal, which could be
overwritten by the "SYMMETRY MONOCLINIC" setting.

SL


On 8 June 2015 at 22:24, Jingyun Ye <jingyu... at gmail.com> wrote:

> Dear CP2K user,
>
>
> I am trying to do a geometry  optimization for a MOF structure. I optimize
> the MOF structure using VASP first. The structure look good. But when I use
> CP2K to do a geometry optimization based on the vasp optimized structure,
> the BDC linker which has a benzene ring was compressed a little bit. I
> measure the two angles in the benzene ring are close to 112 degree. All the
> angles in benzene should be 120 degree.  Actually, the same code works very
> well with another MOF. Does any one give me some suggestion to solve the
> problem?
>
> The following are input script.
>
> &GLOBAL
>   PROJECT  xxxx
>   RUN_TYPE GEO_OPT
>   PRINT_LEVEL LOW
> &END GLOBAL
>
> &FORCE_EVAL
>   METHOD QS
>   &SUBSYS
>     &CELL
>       A  27.8326  0.0000  -1.06844
>       B  0.00000  13.3687  0.00000
>       C  0.00000  0.00000  7.75655
>      SYMMETRY MONOCLINIC
>     &END CELL
>      &TOPOLOGY
>       COORD_FILE_NAME ./MIL-140.xyz
>       COORD_FILE_FORMAT XYZ
>       CONNECTIVITY OFF
>     &END TOPOLOGY
>     &KIND C
>       ....................
>     &END KIND
>   &END SUBSYS
>   &DFT
>     BASIS_SET_FILE_NAME ~/input/cp2k/cp2k-2.4.0/tests/QS/BASIS_MOLOPT
>     POTENTIAL_FILE_NAME ~/input/cp2k/cp2k-2.4.0/tests/QS/GTH_POTENTIALS
>     &QS
>       EPS_DEFAULT 1.0E-14
>     &END QS
>     &MGRID
>       CUTOFF 360
>       NGRIDS 4
>       REL_CUTOFF 60
>     &END MGRID
>     &SCF
>       SCF_GUESS RESTART
>       EPS_SCF 1.0E-07
>       MAX_SCF 1000
>       &OT TRUE
>        PRECONDITIONER FULL_ALL
>        MINIMIZER CG
>        ENERGY_GAP 0.001
>      &END OT
>       &PRINT
>         &RESTART OFF
>         &END RESTART
>       &END PRINT
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>          &VDW_POTENTIAL
>            DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>              &PAIR_POTENTIAL
>               TYPE DFTD3
>               REFERENCE_FUNCTIONAL PBE
>               PARAMETER_FILE_NAME
> ~/input/cp2k/cp2k-2.4.0/tests/QS/dftd3.dat
>               R_CUTOFF 10.0
>              &END PAIR_POTENTIAL
>           &END VDW_POTENTIAL
>     &END XC
>   &END DFT
> &END FORCE_EVAL
> &MOTION
>   &GEO_OPT
>     TYPE MINIMIZATION
>     MAX_DR    1.0E-04
>     MAX_FORCE 1.0E-05
>     RMS_DR    1.0E-05
>     RMS_FORCE 1.0E-05
>     MAX_ITER 2000
>     OPTIMIZER BFGS
>    &END GEO_OPT
> &END MOTION
>
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