Adebayo A. Adeniyi
a.aadeniyi@yahoo.com
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
>>>>>