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Re: NEDA analysis with NOBOND got stocked at the step "ITER EX DEM TOTAL ENERGY"

Alex Granovsky
gran@classic.chem.msu.su


Dear Adebayo,

I'll look into this problem. I'll keep you in touch.

All the best,
Alex



On Sat Oct 29 '16 10:24am, Adebayo A. Adeniyi wrote
---------------------------------------------------
>I want to compute the NEDA properties with the keyword NOBOND in order to e able to group into two group the  ruthenium compound where the first group is atom  "Ru" and and second group are atoms of the "Ligands".

>Kindly see the attachment for one of the input file.
>
>
>
>I got some of the compounds completed successfully but some got stock and never pass beyond the level of "ITER EX DEM  TOTAL ENERGY" as shown below no matter how long I run the simulation.

>Can any one help me on how I can get this step converged quickly for all my system instead of one.

>Here is the last step where it got stocked:
>
>
>--------------
>  Fragment  1:
> --------------

> ...... END OF ONE-ELECTRON INTEGRALS ......

> CPU        TIME:   STEP =      3.20 ,  TOTAL =      553.8 SECONDS (    9.2 MIN)
> WALL CLOCK TIME:   STEP =      3.28 ,  TOTAL =      559.0 SECONDS (    9.3 MIN)
> CPU UTILIZATION:   STEP =     97.67° TOTAL =      99.07SCP> DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=F
>
>
>
>
>NZERO    BLOCKS
> ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
>          * * *   INITIATING DIIS PROCEDURE   * * *
>   1  0  0 -4411.567354173 -4411.567354173   2.882750073   1.226888790             -1        -1
>   2  1  0 -4408.878804714     2.688549459   2.892510564   0.180883414             -1        -1
>   3  2  0 -4412.073669963    -3.194865249   0.301516640   0.086860034             -1        -1
>   .
>   .
>   .
>   ******  0 -4412.603930203    -0.000001481   0.001177452   0.000066304             -1        -1

>


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