Alex Granovsky
gran@classic.chem.msu.su
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
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>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
>