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