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Re^3: NEDA analysis with NOBOND got stocked at the step "ITER EX DEM TOTAL ENERGY"

Alex Granovsky
gran@classic.chem.msu.su


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

>>>


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