[CP2K:3648] cell_opt of anatase

Irene H. hwyi... at gmail.com
Thu Dec 1 17:07:25 CET 2011


Dear Alessandro,

After a quick look at your input, the following line (marked in bold) seem
to be erroneous:
----------------------------------
   &CELL
*     ABC 7.552 7.552 11.328 18.972*
     ALPHA_BETA_GAMMA 90.0 90.0 90.0
     PERIODIC XYZ
   &END CELL
----------------------------------
>From your geometry, I think the correct cell parameters should be:
*ABC 7.552 7.552 18.972*

Could you re-check your original input file and see if the problem still
exists after this correction?

Best regards,
Irene


On Thu, Dec 1, 2011 at 9:34 AM, motta... at hotmail.com <
motta... at hotmail.com> wrote:

> Hi
> I am a newby of this group.
> My probles is the follow: I am trying to perform a cell optimization
> of an TiO2 anatase structure, but somewhat does not work. In fact
> after tree or four cell cycles the cell expands to much and the
> geometry optimization lead to an unrealistic structure too far from
> the anatase experimental structure and sine this trend I decide to
> stop the run. I started with a 2x2x2 unit cell of anatase (96 atoms)
> as the following input declares:
>
> #&EXT_RESTART
> #  RESTART_FILE_NAME ./tio2_anatase2x2-GEO_OPT-2-1.restart
> #  RESTART_COUNTERS F
> #  RESTART_POS T
> #  RESTART_VEL F
> #  RESTART_THERMOSTAT T
> #  RESTART_CONSTRAINT F
> #  RESTART_CELL F
> #  RESTART_BAROSTAT F
> #&END EXT_RESTART
> &GLOBAL
>  PROJECT tio2_2x2x2
>  RUN_TYPE CELL_OPT
>  PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
>  METHOD QS
>  &DFT
>    BASIS_SET_FILE_NAME ../BASIS_MOLOPT
>    POTENTIAL_FILE_NAME ../GTH_POTENTIALS
>    CHARGE 0
>    &MGRID
>      CUTOFF 400
>      NGRIDS 5
>    &END MGRID
>    &QS
>      METHOD GPW
>    &END QS
> #    WFN_RESTART_FILE_NAME ./tio2_anatase2x2-GEO_OPT-2-RESTART.wfn
>    &SCF
>      MAX_SCF 40
>      EPS_SCF 1.0E-6
>      CHOLESKY OFF
>      SCF_GUESS ATOMIC
>      &OT
>        MINIMIZER CG
>        PRECONDITIONER FULL_SINGLE_INVERSE
>      &END OT
>      &OUTER_SCF
>        EPS_SCF 1.0E-6
>        MAX_SCF 10
>      &END OUTER_SCF
>      &PRINT
>        &RESTART
>        &END
>        &RESTART_HISTORY
>        &END
>      &END PRINT
>    &END SCF
>    &XC
>      &XC_FUNCTIONAL PBE
>      &END XC_FUNCTIONAL
>      &VDW_POTENTIAL
>         POTENTIAL_TYPE PAIR_POTENTIAL
>         &PAIR_POTENTIAL
>            REFERENCE_FUNCTIONAL PBE
>            PARAMETER_FILE_NAME ../dftd3.dat
>            TYPE DFTD3
>            R_CUTOFF [angstrom] 30
>         &END PAIR_POTENTIAL
>      &END VDW_POTENTIAL
>    &END XC
>  &END DFT
>  &SUBSYS
>    &CELL
>      ABC 7.552 7.552 11.328 18.972
>      ALPHA_BETA_GAMMA 90.0 90.0 90.0
>      PERIODIC XYZ
>    &END CELL
>    &TOPOLOGY
>      COORDINATE XYZ
>      COORD_FILE_NAME ./tio2_2x2x2_ini.xyz
>      CONNECTIVITY OFF
>    &END TOPOLOGY
>    &KIND O
>      BASIS_SET TZVP-MOLOPT-GTH-q6
>      POTENTIAL GTH-PBE-q6
>    &END KIND
>    &KIND Ti
>      BASIS_SET DZVP-MOLOPT-SR-GTH-q12
>      POTENTIAL GTH-PBE-q12
>    &END KIND
>  &END SUBSYS
>  STRESS_TENSOR ANALYTICAL
> &END FORCE_EVAL
> &MOTION
>  &CELL_OPT
>    TYPE GEO_OPT
>    OPTIMIZER CG
>    MAX_ITER 1000
>    KEEP_ANGLES T
>    &CG
>      &LINE_SEARCH
>        TYPE 2PNT
>      &END LINE_SEARCH
>    &END CG
>  &END CELL_OPT
>  &GEO_OPT
>    TYPE minimization
>    OPTIMIZER BFGS
>    MAX_ITER 1000
>  &END GEO_OPT
>  &PRINT
>   &TRAJECTORY
>     &EACH
>       CELL_OPT 1
>     &END EACH
>   &END TRAJECTORY
>   &STRESS
>   &END STRESS
>  &END PRINT
> &END MOTION
>
> the starting geometry was taken from litterature
> Ti       0.000000000      0.000000000      0.000000000
> Ti       1.888000000      1.888000000      4.743000000
> Ti       0.000000000      1.888000000      2.372000000
> Ti       1.888000000      0.000000000      7.114000000
> O        0.000000000      0.000000000      1.973000000
> O        1.888000000      1.888000000      6.716000000
> O        0.000000000      1.888000000      4.345000000
> O        1.888000000      0.000000000      9.088000000
> O        1.888000000      0.000000000      5.141000000
> O        0.000000000      1.888000000      0.398000000
> O        1.888000000      1.888000000      2.770000000
> O        0.000000000      0.000000000      7.513000000
> Ti       3.776000000      0.000000000      0.000000000
> Ti       5.664000000      1.888000000      4.743000000
> Ti       3.776000000      1.888000000      2.372000000
> Ti       5.664000000      0.000000000      7.114000000
> O        3.776000000      0.000000000      1.973000000
> O        5.664000000      1.888000000      6.716000000
> O        3.776000000      1.888000000      4.345000000
> O        5.664000000      0.000000000      9.088000000
> O        5.664000000      0.000000000      5.141000000
> O        3.776000000      1.888000000      0.398000000
> O        5.664000000      1.888000000      2.770000000
> O        3.776000000      0.000000000      7.513000000
> Ti       0.000000000      3.776000000      0.000000000
> Ti       1.888000000      5.664000000      4.743000000
> Ti       0.000000000      5.664000000      2.372000000
> Ti       1.888000000      3.776000000      7.114000000
> O        0.000000000      3.776000000      1.973000000
> O        1.888000000      5.664000000      6.716000000
> O        0.000000000      5.664000000      4.345000000
> O        1.888000000      3.776000000      9.088000000
> O        1.888000000      3.776000000      5.141000000
> O        0.000000000      5.664000000      0.398000000
> O        1.888000000      5.664000000      2.770000000
> O        0.000000000      3.776000000      7.513000000
> Ti       3.776000000      3.776000000      0.000000000
> Ti       5.664000000      5.664000000      4.743000000
> Ti       3.776000000      5.664000000      2.372000000
> Ti       5.664000000      3.776000000      7.114000000
> O        3.776000000      3.776000000      1.973000000
> O        5.664000000      5.664000000      6.716000000
> O        3.776000000      5.664000000      4.345000000
> O        5.664000000      3.776000000      9.088000000
> O        5.664000000      3.776000000      5.141000000
> O        3.776000000      5.664000000      0.398000000
> O        5.664000000      5.664000000      2.770000000
> O        3.776000000      3.776000000      7.513000000
> Ti       0.000000000      0.000000000      9.486000000
> Ti       1.888000000      1.888000000     14.229000000
> Ti       0.000000000      1.888000000     11.858000000
> Ti       1.888000000      0.000000000     16.601000000
> O        0.000000000      0.000000000     11.459000000
> O        1.888000000      1.888000000     16.202000000
> O        0.000000000      1.888000000     13.831000000
> O        1.888000000      0.000000000     18.574000000
> O        1.888000000      0.000000000     14.627000000
> O        0.000000000      1.888000000      9.884000000
> O        1.888000000      1.888000000     12.256000000
> O        0.000000000      0.000000000     16.999000000
> Ti       3.776000000      0.000000000      9.486000000
> Ti       5.664000000      1.888000000     14.229000000
> Ti       3.776000000      1.888000000     11.858000000
> Ti       5.664000000      0.000000000     16.601000000
> O        3.776000000      0.000000000     11.459000000
> O        5.664000000      1.888000000     16.202000000
> O        3.776000000      1.888000000     13.831000000
> O        5.664000000      0.000000000     18.574000000
> O        5.664000000      0.000000000     14.627000000
> O        3.776000000      1.888000000      9.884000000
> O        5.664000000      1.888000000     12.256000000
> O        3.776000000      0.000000000     16.999000000
> Ti       0.000000000      3.776000000      9.486000000
> Ti       1.888000000      5.664000000     14.229000000
> Ti       0.000000000      5.664000000     11.858000000
> Ti       1.888000000      3.776000000     16.601000000
> O        0.000000000      3.776000000     11.459000000
> O        1.888000000      5.664000000     16.202000000
> O        0.000000000      5.664000000     13.831000000
> O        1.888000000      3.776000000     18.574000000
> O        1.888000000      3.776000000     14.627000000
> O        0.000000000      5.664000000      9.884000000
> O        1.888000000      5.664000000     12.256000000
> O        0.000000000      3.776000000     16.999000000
> Ti       3.776000000      3.776000000      9.486000000
> Ti       5.664000000      5.664000000     14.229000000
> Ti       3.776000000      5.664000000     11.858000000
> Ti       5.664000000      3.776000000     16.601000000
> O        3.776000000      3.776000000     11.459000000
> O        5.664000000      5.664000000     16.202000000
> O        3.776000000      5.664000000     13.831000000
> O        5.664000000      3.776000000     18.574000000
> O        5.664000000      3.776000000     14.627000000
> O        3.776000000      5.664000000      9.884000000
> O        5.664000000      5.664000000     12.256000000
> O        3.776000000      3.776000000     16.999000000
>
> thanks in advace
> Alessandro
>
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