[CP2K:2144] number overflow

Laino Teodoro teodor... at gmail.com
Fri Jun 26 08:29:34 CEST 2009


Hi Jun,
the patch is in the CVS.
Regards,
Teo

On 26 Jun 2009, at 00:51, Jun wrote:

>
> Hi all,
>
> I am trying to calculate vibration frequencies and inertia moment of a
> molecule. Everything seems fine apart from the overflow of inertia
> moment in output:
>
>  ROT| Rotational Analysis Info
>  ROT| Principal axes and moments of inertia in atomic units:
>  ROT|                                  1              2              3
>  ROT| EIGENVALUES               ************   ************
> ************
>  ROT|      X                        0.995099      -0.041291
> 0.089847
>  ROT|      Y                        0.044841       0.998277
> -0.037858
>  ROT|      Z                        0.088129      -0.041701
> -0.995236
>
> How can I fix it? Many thanks in advance.
>
> Regards,
> Jun
>
> Here is my input:
>
>
> &VIBRATIONAL_ANALYSIS
>    &PRINT
>      &ROTATIONAL_INFO ON
>        COORDINATES T
>      &END
>      &PROGRAM_RUN_INFO ON
>      &END
>    &END PRINT
>    NPROC_REP 4
> &END
>
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     BASIS_SET_FILE_NAME ./GTH_BASIS_SETS
>     POTENTIAL_FILE_NAME ./GTH_POTENTIALS
> #    CHARGE -1
>     UKS  T
> #    WFN_RESTART_FILE_NAME ./q-28w-RESTART.wfn
>     &MGRID
>       CUTOFF 280
> #      NGRIDS 5
>     &END MGRID
>     &QS
>       EPS_DEFAULT 1.0E-14
>       EXTRAPOLATION PS
>       EXTRAPOLATION_ORDER 2
>     &END QS
>     &SCF
>       SCF_GUESS RESTART
>       EPS_SCF 1.0E-7
>       MAX_SCF 50
>       &OUTER_SCF
>          EPS_SCF 1.0E-7
>          MAX_SCF 10
>       &END
>       &OT
>          MINIMIZER DIIS
>          PRECONDITIONER FULL_ALL
>          ENERGY_GAP 0.001
>       &END
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL BLYP
>       &END XC_FUNCTIONAL
>     &END XC
> #    &PRINT
> #      &E_DENSITY_CUBE
> #      &END E_DENSITY_CUBE
> #      &PDOS
> #        COMPONENTS
> #      &END PDOS
> #      &MO_CUBES
> #      &END MO_CUBES
> #      &MULLIKEN
> #      &END MULLIKEN
> #    &END PRINT
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 15 15 15
>     &END CELL
>     &COORD
>   O         8.8653403890        6.6085298930        5.1099080757
>   C         7.4973340593        6.6134393080        5.0110606411
>   C         6.8601767801        5.3510120549        5.0108170230
>   C         6.7543043270        7.8119982108        4.9094251528
>   C         5.4936543435        5.2791455601        4.8833039120
>   C         5.3852191485        7.7537526431        4.7767684048
>   C         4.6801150155        6.4795077428        4.7497114736
>   O         3.4203452047        6.4225867972        4.6334301380
>   H         7.4780931798        4.4628525405        5.1090054484
>   H         7.2747445552        8.7692544577        4.9347168581
>   H         4.9762826977        4.3242275952        4.8787781084
>   H         4.7838724180        8.6541327310        4.6896458523
>   H         9.1990459054        7.5242194122        5.1119008738
>     &END COORD
>     &KIND H
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-BLYP-q1
>     &END KIND
>     &KIND O
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-BLYP-q6
>     &END KIND
>     &KIND C
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-BLYP-q4
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
>
> &GLOBAL
>   PROJECT q
>   RUN_TYPE  VIBRATIONAL_ANALYSIS
>   PRINT_LEVEL LOW
> &END GLOBAL
>
> &MOTION
>   &GEO_OPT
>     TYPE minimization
>     OPTIMIZER BFGS
>   &END GEO_OPT
>
>   &MD
>     &THERMOSTAT
>       &NOSE
>         LENGTH 3
>         YOSHIDA 3
>         TIMECON 1000.
>         MTS 2
>       &END NOSE
>     &END THERMOSTAT
>     ENSEMBLE NVT
>     STEPS 2000000
>     TIMESTEP 0.5
>     TEMPERATURE 330.0
>     TEMP_TOL 50
>   &END MD
>
>   &PRINT
>    &TRAJECTORY
>      &EACH
>        MD 10
>      &END EACH
>    &END TRAJECTORY
>    &VELOCITIES OFF
>    &END VELOCITIES
>    &FORCES OFF
>    &END FORCES
>    &RESTART_HISTORY
>      &EACH
>        MD 2000
>      &END EACH
>    &END RESTART_HISTORY
>    &RESTART
>      BACKUP_COPIES 3
>    &END RESTART
>   &END PRINT
>
> &END MOTION
> >




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