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RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Posted: 06 Jan 2020, 04:46
by hdplly2016
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.

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Posted: 08 Jan 2020, 09:43
by xiongyan21
Prof. Jessen previously answered the same question for the same topic in this section of the forum. And
Generally, it is not easy for me to watch the molecule with the Dalton log files or the .mol files, thus I do not know your molecule.

Very Best Regards!

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Posted: 09 Jan 2020, 03:27
by hdplly2016
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 841 times
your sincerely

Deping

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Posted: 09 Jan 2020, 08:40
by xiongyan21
Dear Dr. Hu
I think I cannot do better than you with DALTON。
Very Best Regards!

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Posted: 09 Jan 2020, 09:44
by magnus
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).

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Posted: 09 Jan 2020, 14:14
by xiongyan21
Dear Dr. Olsen

It is difficult to converge although your suggestion is adopted
...
*** INFO, negative eigenvalues in reduced matrix. Symmetry 1, triplet T Dimension of reduced matrix = 210

GP * SOLUTION vector at frequency -0.01499 a.u.
after 105 linear transformations is 5.98994093D-06
INERTIA (POS,ZER,NEG) of reduced matrix is 169 0 41
Determinant of reduced matrix is -1.20 * 10 **-17.0

*** INFO, negative eigenvalues in reduced matrix. Symmetry 1, triplet T Dimension of reduced matrix = 210

GP * SOLUTION vector at frequency -0.03611 a.u.
after 105 linear transformations is 1.95284334D-06
INERTIA (POS,ZER,NEG) of reduced matrix is 169 0 41
Determinant of reduced matrix is -1.28 * 10 **-15.0
...
Very Best Regards!

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Posted: 09 Jan 2020, 14:19
by magnus
I'm not sure what the significance of those INFO statements but there are no convergence difficulties when .TDA is removed.

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Posted: 09 Jan 2020, 14:51
by xiongyan21
Since Ubuntu is updated and DALTON2018 should be recompiled, I used Ddalton2016.2 on MAC doing it.
When TPA is removed, it gets stuck
...
-----------------------------------------------------------------------------
6 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -10 6 F 9.83D+01 9.91D+01
K-S energy, electrons, error : -60.675940785626 88.0000385941 3.86D-05
@ 6 -517.157502679 4.08481D-02 -1.05D-04 6
Virial theorem: -V/T = 2.006796
@ MULPOP H -0.06; H -0.04; H -0.05; H -0.05; H -0.04; H -0.05; H 0.08; H -0.05; H -0.00; C 0.05;
@ C 0.01; C 0.07; C 0.06; C -0.01; C 0.05; C -0.06; C -0.02; C 0.10; C 0.09; C 0.07;
@ C -0.05; N -0.11;
-----------------------------------------------------------------------------
7 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -11 7 F 1.03D+02 1.03D+02
K-S energy, electrons, error : -60.675188411893 88.0000385983 3.86D-05
@ 7 -517.157622634 9.04154D-03 -1.20D-04 7
Virial theorem: -V/T = 2.006810
@ MULPOP H -0.06; H -0.04; H -0.05; H -0.05; H -0.04; H -0.05; H 0.08; H -0.05; H -0.00; C 0.04;
@ C 0.00; C 0.06; C 0.06; C -0.00; C 0.04; C -0.06; C -0.01; C 0.10; C 0.10; C 0.08;
@ C -0.05; N -0.10;
-----------------------------------------------------------------------------
8 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -11 8 F 1.02D+02 1.04D+02
K-S energy, electrons, error : -60.675230860446 88.0000386004 3.86D-05
@ 8 -517.157625912 6.35484D-03 -3.28D-06 8
Virial theorem: -V/T = 2.006810
@ MULPOP H -0.06; H -0.04; H -0.05; H -0.05; H -0.04; H -0.05; H 0.08; H -0.05; H -0.00; C 0.04;
@ C 0.00; C 0.06; C 0.06; C -0.00; C 0.04; C -0.06; C -0.01; C 0.10; C 0.10; C 0.07;
@ C -0.05; N -0.10;
-----------------------------------------------------------------------------
9 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -11 9 F 1.04D+02 1.05D+02
K-S energy, electrons, error : -60.675246835102 88.0000385995 3.86D-05
@ 9 -517.157628983 5.79968D-04 -3.07D-06 8
Virial theorem: -V/T = 2.006810
@ MULPOP H -0.06; H -0.04; H -0.05; H -0.05; H -0.04; H -0.05; H 0.08; H -0.05; H -0.00; C 0.04;
@ C 0.00; C 0.06; C 0.06; C -0.00; C 0.04; C -0.06; C -0.01; C 0.10; C 0.10; C 0.07;
@ C -0.05; N -0.10;
-----------------------------------------------------------------------------
10 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -12 10 F 1.06D+02 1.09D+02
K-S energy, electrons, error : -60.675271313327 88.0000385990 3.86D-05
@ 10 -517.157629006 3.37751D-04 -2.32D-08 8
Virial theorem: -V/T = 2.006809
@ MULPOP H -0.06; H -0.04; H -0.05; H -0.05; H -0.04; H -0.05; H 0.08; H -0.05; H -0.00; C 0.04;
@ C 0.00; C 0.06; C 0.06; C -0.00; C 0.04; C -0.06; C -0.01; C 0.10; C 0.10; C 0.07;
@ C -0.05; N -0.10;
-----------------------------------------------------------------------------
11 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -12 11 F 1.05D+02 1.06D+02
K-S energy, electrons, error : -60.675246397727 88.0000385994 3.86D-05
@ 11 -517.157629014 9.76201D-05 -7.84D-09 8
Virial theorem: -V/T = 2.006810
@ MULPOP H -0.06; H -0.04; H -0.05; H -0.05; H -0.04; H -0.05; H 0.08; H -0.05; H -0.00; C 0.04;
@ C 0.00; C 0.06; C 0.06; C -0.00; C 0.04; C -0.06; C -0.01; C 0.10; C 0.10; C 0.07;
@ C -0.05; N -0.10;
-----------------------------------------------------------------------------
...

The input is from Dr. Hu

Very Best Regards!

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Posted: 09 Jan 2020, 15:37
by xiongyan21
Post deleted due to irrelevant content

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Posted: 09 Jan 2020, 21:29
by kennethruud
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

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Posted: 10 Jan 2020, 01:24
by xiongyan21
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!

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Posted: 10 Jan 2020, 02:52
by hdplly2016
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