Jia Huo
hjyyc0999@gmail.com
thank you very much for your suggestion.
After change MAXDII to 40, i can successfully optimize the structure. But i found MAXDII=20 in the output file even after change.
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =GDIIS UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 200 IFOLOW = 1
HESS =GUESS RESTAR = F
IHREP = 0 HSSEND = F
NPRT = 0 NPUN = 0
OPTTOL = 1.000E-05 RMIN = 1.500E-03
RMAX = 1.000E-01 RLIM = 7.000E-02
DXMAX = 3.000E-01 PURIFY = F
MOVIE = F TRUPD = T
TRMAX = 5.000E-01 TRMIN = 5.000E-02
ITBMAT = 100 STPT = F
STSTEP = 1.000E-02 PROJCT= T
MAXDII = 20 NSKIP = 2
Many thanks again!
Jia
On Mon May 27 '13 5:03am, Masoud Nahali wrote
---------------------------------------------
>Dear Jia
>Please rise the MAXIT to 300 and add "MAXDII=40" to the $SCF. Then let us know you can figure the convergence issue out or not ? Ciao, m
>Sincerely Yours
>Masoud Nahali
>SUT
>
>
>
>On Mon May 27 '13 2:44am, Jia Huo wrote
>---------------------------------------
>>Dear All,
>>i have tried to optimize a CoO cluster using B3LYP_TZVPP. even though i have tried the suggestion in the output file, i still couldn't make SCF converged: SCF converge for first 3 steps but failed after that.
>>the input file is
>>! PCGAMESS STYLE B3LYP OPTIMIZATION CALCULATION OF COBALT OXIDE COMPLEX
>> $CONTRL SCFTYP=UHF DFTTYP=B3LYP maxit=200 runtyp=optimize ICHARG=0 MULT=3 $END
>> $CONTRL INTTYP=HONDO ICUT=11 ITOL=30 $END
>> $SYSTEM TIMLIM=10000 MEMORY=100000000 $END
>> $BASIS EXTFIL=.T. GBASIS=TZVPP $END
>> $SCF DIRSCF=.True. FDIFF=.FALSE. DIIS=.T. SOSCF=.F. $END
>> $GUESS GUESS=HUCKEL KDIAG=0 $END
>> $STATPT NSTEP=200 OPTTOL=1e-05 $END
>> $DATA
>> UHF/B3LYP/TZVPP C4H4O8Co2
>> C1
>>OXYGEN 8.0 14.190477831 13.531629284 11.184729037
>>OXYGEN 8.0 14.118975084 10.850079641 11.260893205
>>CARBON 6.0 14.605933600 13.943005986 12.300263974
>>HYDROGEN 1.0 15.400965861 14.696206805 12.267837538
>>OXYGEN 8.0 11.507982408 13.603735483 11.218087165
>>OXYGEN 8.0 11.436999908 10.922597992 11.294029467
>>CARBON 6.0 11.144325716 14.036447002 12.343562832
>>HYDROGEN 1.0 10.390516134 14.831479021 12.331058759
>>OXYGEN 8.0 14.149980345 10.915251093 13.524442405
>>OXYGEN 8.0 14.221301758 13.596328867 13.448273469
>>CARBON 6.0 14.513791536 10.482622041 12.398984237
>>HYDROGEN 1.0 15.267592776 9.687590339 12.411583205
>>OXYGEN 8.0 11.467526545 10.987491299 13.557565990
>>OXYGEN 8.0 11.539298334 13.669078574 13.481621545
>>CARBON 6.0 11.052280192 10.575966507 12.442012400
>>HYDROGEN 1.0 10.257360187 9.822632151 12.474346671
>>COBALT 27.0 12.812527956 12.224553743 11.144743301
>>COBALT 27.0 12.845592368 12.294513594 13.597688767
>> $END
>>the output file is shown in attachment.
>>Could you please give me some suggestion what should i do to converge SCF?
>>Many thanks,
>>Jia