[CP2K:2145] Re: number overflow

[Jun Cheng]

Thanks a lot for the rapid response, Teo. Very efficient !
Regards,
Jun

On Fri, Jun 26, 2009 at 7:29 AM, Laino Teodoro <teodor... at gmail.com>wrote:

>
> 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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