[CP2K:6386] External_pressure

[Bharat Sharma]

Isn't an external pressure same for all directions? you have 10k 1k and 10k
along x, y, and z direction.

On Tue, Apr 21, 2015 at 8:07 AM, tao liu <liut... at gmail.com> wrote:

> Dear ALL,
>
> What I want to do at the moment is to optimize the cubic MgO structure
> (both cell parameter and atom position) at a certain pressure 10000 bar (T
> = 0 K, no MD) . I don't know why my calculation complete normally, but the
> stress tensor shows that the final Stress is about 595 bar. Could anyone
> suggest me what's wrong with the input file, Is it a correct input file for
> optimizing cell parameter and atom position at the same time?
> Thanks.
>
> Tao
>
>
>
> *file.inp*
> &GLOBAL
>   PROJECT     CELL_pressure
>   RUN_TYPE    CELL_OPT
>   PRINT_LEVEL low
> &END GLOBAL
>
> &MOTION
>   &PRINT
>     &STRESS
>     &END STRESS
>   &END PRINT
>   &CELL_OPT
>     TYPE GEO_OPT
>     OPTIMIZER LBFGS
>     MAX_ITER 30
>     EXTERNAL_PRESSURE [bar] 10000.0 0.0 0.0 0.0 1000.0 0.0 0.0 0.0 10000.0
>     KEEP_ANGLES
>     KEEP_SYMMETRY
>   &END
>   &GEO_OPT
>     MAX_ITER 300
>     MINIMIZER LBFGS
>   &END
>   &PRINT
>     &END
>   &END
> &END
>
>
> &FORCE_EVAL
>
>
> &PRINT
>
>
> &STRESS_TENSOR
>
>       NDIGITS
> 4
>
>     &END
> STRESS_TENSOR
>
>   &END
> PRINT
>
>
>   METHOD Quickstep
>   &DFT
>     BASIS_SET_FILE_NAME GTH_BASIS_SETS
>     POTENTIAL_FILE_NAME GTH_POTENTIALS
>     &MGRID
>       CUTOFF 300
>     &END MGRID
>     &QS
>     &END QS
>     &SCF
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL LDA
>        &PADE .TRUE.
>        &END PADE
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 4.0 4.0 4.0
>       SYMMETRY cubic
>     &END CELL
>     &COORD
>     SCALED
> Mg   0.000000000         0.000000000         0.000000000
> Mg   0.000000000         0.500000000         0.500000000
> Mg   0.500000000         0.000000000         0.500000000
> Mg   0.500000000         0.500000000         0.000000000
> O    0.500000000         0.500000000         0.500000000
> O    0.500000000         0.000000000         0.000000000
> O    0.000000000         0.500000000         0.000000000
> O    0.000000000         0.000000000         0.500000000
>
>     &END COORD
>     &KIND Mg
>       BASIS_SET SZV-GTH
>       POTENTIAL GTH-lda-q2
>     &END KIND
>
>     &KIND O
>       BASIS_SET SZV-GTH
>       POTENTIAL GTH-lda-q6
>     &END KIND
>
>   &END SUBSYS
>   STRESS_TENSOR ANALYTICAL
> &END FORCE_EVAL
>
>
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