[CPMD-list] Is it possible to keep the POINT GROUP fixed in geometry optimization and any molecular dynamics?

[Charles Chen]

Dear CPMD users,

I have the same question as Rex in 2006.

I am trying to optimize TiO2 anatase with the following input file:
> &INFO
>  Bulk TiO2 antase.
>  Gamma point calculation with 2 atoms (conv cell).
> &END
>
> &CPMD
>   OPTIMIZE GEOMETRY XYZ
>   CONVERGENCE ORBITALS
>    1.0e-6
>   CONVERGENCE GEOMETRY
>    3.0d-4
>   PCG MINIMIZE
>   TIMESTEP
>    20
>   PRINT FORCES ON
>   MAXSTEP
>   1000
>   RHOOUT
> &END
>
>
> &DFT
>   FUNCTIONAL GGA
>   GC-CUTOFF
>    5.0d-6
> &END
>
> &SYSTEM
>   SYMMETRY
>   6
>   SCALE
>   ANGSTROM
>   CELL ABSOLUTE DEGREE
>   3.776 3.776  9.486  90.0  90.0  90.0
>   DUAL
>   8
>   CUTOFF
>   25.0
> &END
>
> &ATOMS
> *O_VDB_PBE.psp FORMATTED
>    LMAX=P
>     1
>     0.000 0.000 0.208
> *Ti_VDB_PBE_SEMI.psp  FORMATTED
>    LMAX=D
>     1
>     0.00 0.00 0.00
> &END
But the output with Cartesian coordinates is off the symmetry.
>  O  0.0000  0.0000  1.6696
> Ti  0.0000  0.0000  0.1014
Anything wrong?

Thanks!

Charles Chen



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