Thanks a lot for the rapid response, Teo. Very efficient ! Regards, Jun <div class="gmail_quote">On Fri, Jun 26, 2009 at 7:29 AM, Laino Teodoro <<a href="mailto:teodor...@gmail.com" target="_blank">teodor...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> Hi Jun, the patch is in the CVS. Regards, Teo <div><div></div><div> 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 > > </div></div></blockquote></div>