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Re^4: NEDA analysis with NOBOND got stocked at the step "ITER EX DEM TOTAL ENERGY"

Adebayo A. Adeniyi
a.aadeniyi@yahoo.com


Dear Prof. Alex,

Greetings.

Kindly see the attached basis set file that was used and a much smaller geometry that also gave the same problem.

The basis set was actually downloaded from: https://bse.pnl.gov/bse/portal

Thanks.


On Thu Nov 10 '16 6:03pm, Alex Granovsky wrote
----------------------------------------------
>Dear Adebayo,

>could you please provide me the basis set definition file for DZP-DKH
>basis set? In addition, do you perhaps have input file for a smaller
>system that reproduce the problem?

>All the best,
>Alex
>
>
>
>On Thu Nov 10 '16 9:35am, Adebayo A. Adeniyi wrote
>--------------------------------------------------
>>Dear Prof. Alex,

>>Greetings.

>>I wish to know if you have been able to resolve the stated problem for me.

>>Thanks.
>>
>>
>>On Mon Oct 31 '16 11:03pm, Alex Granovsky wrote
>>-----------------------------------------------
>>>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

>>>>

This message contains the 35 kb attachment
[ input-and-basis.zip ] input-file and basis set


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