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Re^7: NEDA analysis with NOBOND got stocked at the step "ITER EX DEM TOTAL ENERGY"

Adebayo A. Adeniyi
a.aadeniyi@yahoo.com


Dear Prof. Alex,

Thanks for your efforts.

I tried to use VSHIFT=0.2 in the $SCF section but got an error message that the keyword "VSHIFT" is not part of the legal keyword.

I like to also add that if possible let a copy of any updated respond to the request of individual be sent also to its email because sometime you will not know when the respond has been made about your request.

Thanks.

On Fri Nov 25 '16 6:53pm, Alex Granovsky wrote
----------------------------------------------
>Dear Adebayo,

>We cannot reproduce your problem with molecule2.inp input file.
>The only problem we see is that SCF does not converge for
>fragment 1. Perhaps you need to use a different set of SCF options
>(e.g. vshift=0.2 etc...) to converge SCF.

>The output file is attached.

>All the best,
>Alex Granovsky
>
>
>
>
>
>
>
>
>On Tue Nov 22 '16 1:51am, Adebayo A. Adeniyi wrote
>--------------------------------------------------
>>Dear Prof. Alex,

>>Kindly let me know if you have been able to find possible solution to the stated problem.

>>Thanks.

>>Kind regards,

>>On Wed Nov 16 '16 3:13pm, Adebayo A. Adeniyi wrote
>>--------------------------------------------------
>>>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

>>>>>>>


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