number overflow

Jun chen... at googlemail.com
Fri Jun 26 00:51:43 CEST 2009


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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