RSPCTL WARNINGMAXIMUM NUMBER OF MICROITERATIONS

 Posts: 3
 Joined: 04 Jan 2020, 03:56
 First name(s): Deping
 Last name(s): Hu
 Affiliation: Tsinghua University
 Country: China
RSPCTL WARNINGMAXIMUM NUMBER OF MICROITERATIONS
Dear all,
I tried to use DALTON to calculate the spinorbit coupling between excited states, as like S1 and T1, and got the error below:
*** RSPCTL WARNINGMAXIMUM NUMBER OF MICROITERATIONS, 60, REACHED
DFTQR computed in a linearlyscaling 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.
I tried to use DALTON to calculate the spinorbit coupling between excited states, as like S1 and T1, and got the error below:
*** RSPCTL WARNINGMAXIMUM NUMBER OF MICROITERATIONS, 60, REACHED
DFTQR computed in a linearlyscaling 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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 Posts: 174
 Joined: 24 Sep 2014, 08:36
 First name(s): yan
 Last name(s): xiong
 Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
 Country: China
Re: RSPCTL WARNINGMAXIMUM NUMBER OF MICROITERATIONS
Prof. Jessen previously answered the same question for the same topic in this section of the forum
"By the way, your ".MAX IT" keyword has no effect because the ".MAX IT" in that place specify the max. number of geometry iterations in a geometry optimization. But it does not help to increase the correct max iterations for response, because the convergence is stuck because of the above mentioned problems."
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!
"By the way, your ".MAX IT" keyword has no effect because the ".MAX IT" in that place specify the max. number of geometry iterations in a geometry optimization. But it does not help to increase the correct max iterations for response, because the convergence is stuck because of the above mentioned problems."
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!

 Posts: 3
 Joined: 04 Jan 2020, 03:56
 First name(s): Deping
 Last name(s): Hu
 Affiliation: Tsinghua University
 Country: China
Re: RSPCTL WARNINGMAXIMUM NUMBER OF MICROITERATIONS
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
your sincerely
Deping
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
your sincerely
Deping

 Posts: 174
 Joined: 24 Sep 2014, 08:36
 First name(s): yan
 Last name(s): xiong
 Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
 Country: China
Re: RSPCTL WARNINGMAXIMUM NUMBER OF MICROITERATIONS
Dear Dr. Hu
I think I cannot do better than you with DALTON。
Very Best Regards!
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.
 magnus
 Posts: 482
 Joined: 27 Jun 2013, 16:32
 First name(s): Jógvan Magnus
 Middle name(s): Haugaard
 Last name(s): Olsen
 Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
 Country: Norway
Re: RSPCTL WARNINGMAXIMUM NUMBER OF MICROITERATIONS
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 TammDancoff 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).
 Posts: 174
 Joined: 24 Sep 2014, 08:36
 First name(s): yan
 Last name(s): xiong
 Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
 Country: China
Re: RSPCTL WARNINGMAXIMUM NUMBER OF MICROITERATIONS
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 5.98994093D06
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 1.95284334D06
INERTIA (POS,ZER,NEG) of reduced matrix is 169 0 41
Determinant of reduced matrix is 1.28 * 10 **15.0
...
Very Best Regards!
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 5.98994093D06
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 1.95284334D06
INERTIA (POS,ZER,NEG) of reduced matrix is 169 0 41
Determinant of reduced matrix is 1.28 * 10 **15.0
...
Very Best Regards!
Last edited by xiongyan21 on 09 Jan 2020, 14:42, edited 2 times in total.
 magnus
 Posts: 482
 Joined: 27 Jun 2013, 16:32
 First name(s): Jógvan Magnus
 Middle name(s): Haugaard
 Last name(s): Olsen
 Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
 Country: Norway
Re: RSPCTL WARNINGMAXIMUM NUMBER OF MICROITERATIONS
I'm not sure what the significance of those INFO statements but there are no convergence difficulties when .TDA is removed.

 Posts: 174
 Joined: 24 Sep 2014, 08:36
 First name(s): yan
 Last name(s): xiong
 Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
 Country: China
Re: RSPCTL WARNINGMAXIMUM NUMBER OF MICROITERATIONS
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
KS energy, electrons, error : 60.675940785626 88.0000385941 3.86D05
@ 6 517.157502679 4.08481D02 1.05D04 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
KS energy, electrons, error : 60.675188411893 88.0000385983 3.86D05
@ 7 517.157622634 9.04154D03 1.20D04 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
KS energy, electrons, error : 60.675230860446 88.0000386004 3.86D05
@ 8 517.157625912 6.35484D03 3.28D06 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
KS energy, electrons, error : 60.675246835102 88.0000385995 3.86D05
@ 9 517.157628983 5.79968D04 3.07D06 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
KS energy, electrons, error : 60.675271313327 88.0000385990 3.86D05
@ 10 517.157629006 3.37751D04 2.32D08 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
KS energy, electrons, error : 60.675246397727 88.0000385994 3.86D05
@ 11 517.157629014 9.76201D05 7.84D09 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
**DALTON INPUT
.DIRECT
.PARALLEL
.RUN RESPONSE
**INTEGRALS
.SPINORBIT
**WAVE FUNCTIONS
.DFT
B3LYP
*SCF INPUT
.MAX DIIS ITERATIONS
300
**RESPONS
*QUADRATIC
.DOUBLE RESIDUE
.ISPABC
1 0 1
.PROPRT
X1SPNORB
.PROPRT
Y1SPNORB
.PROPRT
Z1SPNORB
.ROOTS
3
**END OF DALTON INPUT
Very Best Regards!
When TPA is removed, it gets stuck
...

6 Screening settings (IFTHRS, JTDIIS, DIFDEN, times) 10 6 F 9.83D+01 9.91D+01
KS energy, electrons, error : 60.675940785626 88.0000385941 3.86D05
@ 6 517.157502679 4.08481D02 1.05D04 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
KS energy, electrons, error : 60.675188411893 88.0000385983 3.86D05
@ 7 517.157622634 9.04154D03 1.20D04 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
KS energy, electrons, error : 60.675230860446 88.0000386004 3.86D05
@ 8 517.157625912 6.35484D03 3.28D06 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
KS energy, electrons, error : 60.675246835102 88.0000385995 3.86D05
@ 9 517.157628983 5.79968D04 3.07D06 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
KS energy, electrons, error : 60.675271313327 88.0000385990 3.86D05
@ 10 517.157629006 3.37751D04 2.32D08 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
KS energy, electrons, error : 60.675246397727 88.0000385994 3.86D05
@ 11 517.157629014 9.76201D05 7.84D09 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
**DALTON INPUT
.DIRECT
.PARALLEL
.RUN RESPONSE
**INTEGRALS
.SPINORBIT
**WAVE FUNCTIONS
.DFT
B3LYP
*SCF INPUT
.MAX DIIS ITERATIONS
300
**RESPONS
*QUADRATIC
.DOUBLE RESIDUE
.ISPABC
1 0 1
.PROPRT
X1SPNORB
.PROPRT
Y1SPNORB
.PROPRT
Z1SPNORB
.ROOTS
3
**END OF DALTON INPUT
Very Best Regards!
Last edited by xiongyan21 on 21 Jan 2020, 00:26, edited 2 times in total.

 Posts: 174
 Joined: 24 Sep 2014, 08:36
 First name(s): yan
 Last name(s): xiong
 Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
 Country: China
Re: RSPCTL WARNINGMAXIMUM NUMBER OF MICROITERATIONS
Post deleted due to irrelevant content
Last edited by magnus on 09 Jan 2020, 17:27, edited 1 time in total.

 Posts: 255
 Joined: 27 Aug 2013, 16:42
 First name(s): Kenneth
 Last name(s): Ruud
 Affiliation: UiT The Arctic University of Norway
 Country: Norway
Re: RSPCTL WARNINGMAXIMUM NUMBER OF MICROITERATIONS
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
Best regards,
Kenneth

 Posts: 174
 Joined: 24 Sep 2014, 08:36
 First name(s): yan
 Last name(s): xiong
 Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
 Country: China
Re: RSPCTL WARNINGMAXIMUM NUMBER OF MICROITERATIONS
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!
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.

 Posts: 3
 Joined: 04 Jan 2020, 03:56
 First name(s): Deping
 Last name(s): Hu
 Affiliation: Tsinghua University
 Country: China
Re: RSPCTL WARNINGMAXIMUM NUMBER OF MICROITERATIONS
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
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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