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