RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

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hdplly2016
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RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Post by hdplly2016 » 06 Jan 2020, 04:46

Dear all,

I tried to use DALTON to calculate the spin-orbit coupling between excited states, as like S1 and T1, and got the error below:

*** RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS, 60, REACHED
DFT-QR computed in a linearly-scaling fashion.

I don't know how to solve this problem, could you give me some suggestions? Thank you.

I have tried to put ".MAX IT 100" below *QUADRATIC, but it did not work.
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soc.out
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xiongyan21
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Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Post by xiongyan21 » 08 Jan 2020, 09:43

Deleted.
Last edited by xiongyan21 on 03 May 2020, 00:40, edited 3 times in total.

hdplly2016
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Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Post by hdplly2016 » 09 Jan 2020, 03:27

Dear xiongyan,

Thanks very much for your letter. In fact, I have searched all the related problems in this forum but could not solve my problems. The cartesian coordinates are pasted below, look forward to your reply!

22
title
C -4.449404 -2.571364 0.349738
C -3.222071 -2.459746 -0.355317
C -2.399819 -1.317312 -0.240241
C -2.839328 -0.239061 0.627790
C -4.056083 -0.377913 1.311078
C -4.864170 -1.544417 1.173794
H -0.845687 -2.019273 -1.598377
H -5.057425 -3.472031 0.233886
H -2.897820 -3.275781 -1.006808
C -1.168288 -1.203785 -0.947169
C -2.023611 0.937140 0.765726
H -4.390118 0.432239 1.965333
H -5.806059 -1.615060 1.723095
C -0.810914 1.011627 0.049358
C -0.357433 -0.022654 -0.803195
H -2.353020 1.748958 1.418290
N 0.131765 2.013179 0.011844
C 1.164767 1.664701 -0.824281
C 0.881670 0.394698 -1.345889
H 0.071153 2.881951 0.527642
H 1.511848 -0.156451 -2.041890
H 2.011078 2.326574 -0.988204
soc.png
soc.png (11.33 KiB) Viewed 2393 times
your sincerely

Deping

xiongyan21
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Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Post by xiongyan21 » 09 Jan 2020, 08:40

Dear Dr. Hu
I think I cannot do better than you with DALTON。
Very Best Regards!
Last edited by xiongyan21 on 13 Jan 2020, 06:47, edited 2 times in total.

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magnus
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Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Post by magnus » 09 Jan 2020, 09:44

First of all I suggest that you update to the latest release of Dalton (Dalton2018.2). That said, the problem seems to be that you use the Tamm-Dancoff approximation with quadratic response so just remove the .TDA keyword and it should work. I will create a bug report so that in a future release it will fail with this combination. Also you definitely don't need .MAX DIIS ITERATIONS and most likely also not .MAXRM (at least not for this calculation).

xiongyan21
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Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Post by xiongyan21 » 09 Jan 2020, 14:14

Deleted.
Last edited by xiongyan21 on 03 May 2020, 00:42, edited 3 times in total.

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magnus
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Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Post by magnus » 09 Jan 2020, 14:19

I'm not sure what the significance of those INFO statements but there are no convergence difficulties when .TDA is removed.

xiongyan21
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Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Post by xiongyan21 » 09 Jan 2020, 14:51

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xiongyan21
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Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Post by xiongyan21 » 09 Jan 2020, 15:37

Post deleted due to irrelevant content
Last edited by magnus on 09 Jan 2020, 17:27, edited 1 time in total.

kennethruud
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Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Post by kennethruud » 09 Jan 2020, 21:29

The INFO statement is in this case basically only telling you that there are lower excited states (and the ground state) below the state for which you are calculating matrix elements, so this is normal for such a calculation. I cannot see how removing .TDA (which is what I assume you have done, not TPA) can affect wave function convergence, .TDA has no effect before you start the calculation of the properties, so something seems to be wrong with the way you have started this calculation compared to your previous calculations.


Best regards,

Kenneth

xiongyan21
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Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Post by xiongyan21 » 10 Jan 2020, 01:24

Dear Dr. Ruud
Sorry for my wrong reading of TDA, and actually I copied the the original input for the first run, then just removed .TDA for the second.
I have not tried this molecule in any other way, and will not try it again.
Very Best Regards!
Last edited by xiongyan21 on 21 Jan 2020, 00:45, edited 5 times in total.

hdplly2016
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Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Post by hdplly2016 » 10 Jan 2020, 02:52

Dear all,

Thanks very much for your help. It worked well when I just removed .TDA. The calulated SOCs also make sense.

Very Best Regards

Deping

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