[molpro-user] Nonconvergence with constraints
Andy May
MayAJ1 at cardiff.ac.uk
Mon Mar 4 16:12:26 GMT 2013
Dmitriy,
I tried your input and don't see any such problem. Can you send me the
full output file so I can see exactly what happens?
Best wishes,
Andy
On 28/02/13 14:24, Dmitriy Sharapa wrote:
> Hi,
> my name is Dmitry and i am new user of Molpro. To make some big
> calculation I tried to learn some general things with a small molecule
> (ethene). It converges perfectly with different methods and basis sets
> untill I start to use constraints (without last 3 lines I have no problems).
>
> From input like
> ***,Ethylene
> SYMMETRY, nosym
> ORIENT, noorient
> angstrom
> geomtyp=xyz
> geometry={
> 6
> Ethene
> c1 0.0000000000 0.0000000000 -0.6685890718
> c2 0.0000000000 0.0000000000 0.6685890718
> h1 0.0000000000 -0.9240027061 -1.2338497710
> h2 0.0000000000 0.9240027061 -1.2338497710
> h3 0.0000000000 0.9240027061 1.2338497710
> h4 0.0000000000 -0.9240027061 1.2338497710
> }
> basis=6-31G*
> hf
> basis=cc-pVTZ
> hf
>
> RCC=1.0 ang
> {optg,method=slrf; !,gradient=1.d-5, maxit=100; method=slc1
> constraint,RCC,bond,atoms=[c1,h1]}
>
> I get output (its too big to attach it, so I add only last part to the
> end of this message) in which its tried to converges 50 or "maxit"
> times, but results in "No convergence in max. number of iterations".
> Problem seems to me to be in Gradient. I tried to change fixed distance,
> used other bond, gave geometry in which distance already equal to number
> I want to fix, used Z-matrix, tried other methods (mp2, df-lmp2) and
> basis sets (DZ, vDZ), different "maxit". All what I get - Gradient come
> to different numbers (it changes for first 3-10 steps and then stay on
> fixed number).
> Unfortunately in my future work I should use partial optimization.
> Thanks a lot for any suggestions
>
> End of output:
>
> GX6 / ANGSTROM 0.00000000 0.00000000
> 0.00000000 0.00000000 3.57106485
> GY6 / ANGSTROM -0.91843455 -0.91843456
> -0.91843456 0.00000000 3.57106485
> GZ6 / ANGSTROM 1.21841888 1.21841888
> 1.21841888 0.00000000 3.57106485
> Convergence: 0.00000000 (line search)
> 0.00000000 0.09506866 (total)
>
> *******************************************
> * Values of the constraints / au or rad *
> *******************************************
> Label C C0
> Cns001 1.889726 1.889726
>
> Geometry section
>
> Optimization point17
>
> Variable Last Current
> Next Gradient Hessian
>
> E(HF-SCF001) / Hartree -78.06002149 0.00000000 -78.06002149
> GX1 / ANGSTROM 0.00000000 0.00000000
> 0.00000000 0.00000000 3.57106485
> GY1 / ANGSTROM -0.01644387 -0.01644387
> -0.01644387 -0.10835564 3.57106485
> GZ1 / ANGSTROM -0.66512410 -0.66512410
> -0.66512410 -0.06630829 3.57106485
> GX2 / ANGSTROM 0.00000000 0.00000000
> 0.00000000 0.00000000 3.57106485
> GY2 / ANGSTROM -0.00660800 -0.00660800
> -0.00660800 0.00000000 3.57106485
> GZ2 / ANGSTROM 0.64947509 0.64947509
> 0.64947509 0.00000000 3.57106485
> GX3 / ANGSTROM 0.00000000 0.00000000
> 0.00000000 0.00000000 3.57106485
> GY3 / ANGSTROM -0.86940697 -0.86940697
> -0.86940697 0.10835564 3.57106485
> GZ3 / ANGSTROM -1.18709530 -1.18709530
> -1.18709530 0.06630829 3.57106485
> GX4 / ANGSTROM 0.00000000 0.00000000
> 0.00000000 0.00000000 3.57106485
> GY4 / ANGSTROM 0.90101832 0.90101831
> 0.90101831 0.00000000 3.57106485
> GZ4 / ANGSTROM -1.22537275 -1.22537276
> -1.22537276 0.00000000 3.57106485
> GX5 / ANGSTROM 0.00000000 0.00000000
> 0.00000000 0.00000000 3.57106485
> GY5 / ANGSTROM 0.90987508 0.90987508
> 0.90987508 0.00000000 3.57106485
> GZ5 / ANGSTROM 1.20969818 1.20969819
> 1.20969819 0.00000000 3.57106485
> GX6 / ANGSTROM 0.00000000 0.00000000
> 0.00000000 0.00000000 3.57106485
> GY6 / ANGSTROM -0.91843455 -0.91843456
> -0.91843456 0.00000000 3.57106485
> GZ6 / ANGSTROM 1.21841888 1.21841888
> 1.21841888 0.00000000 3.57106485
> Convergence: 0.00000000 (line search)
> 0.00000000 0.09506866 (total)
>
> No convergence in max. number of iterations
>
> END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 77.2 SEC
>
> ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX
> GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS
> 1 -78.06352649 -78.06040864 0.00311785 0.02279750
> 0.03493645 0.00194091 0.10570607 0.14914500 0.00828583
> 2 -78.06040864 -78.06001676 0.00039188 0.05457288
> 0.09238564 0.00513254 0.01248215 0.02264841 0.00125825
> 3 -78.06001676 -78.06002122 -0.00000445 0.05777727
> 0.09554861 0.00530826 0.00339824 0.00680807 0.00037823
> 4 -78.06002122 -78.06002144 -0.00000022 0.05750238
> 0.09503788 0.00527988 0.00075268 0.00117765 0.00006542
> 5 -78.06002144 -78.06002148 -0.00000004 0.05739451
> 0.09507173 0.00528176 0.00045913 0.00076187 0.00004233
> 6 -78.06002148 -78.06002149 -0.00000001 0.05734706
> 0.09507856 0.00528214 0.00022635 0.00039114 0.00002173
> 7 -78.06002149 -78.06002149 0.00000000 0.05734014
> 0.09507230 0.00528179 0.00009913 0.00018168 0.00001009
> 8 -78.06002149 -78.06002149 0.00000000 0.05733992
> 0.09506866 0.00528159 0.00002799 0.00004549 0.00000253
> 9 -78.06002149 -78.06002149 0.00000000 0.05733954
> 0.09506850 0.00528158 0.00000879 0.00001407 0.00000078
> 10 -78.06002149 -78.06002149 0.00000000 0.05733940
> 0.09506862 0.00528159 0.00000250 0.00000381 0.00000021
> 11 -78.06002149 -78.06002149 0.00000000 0.05733939
> 0.09506868 0.00528159 0.00000151 0.00000251 0.00000014
> 12 -78.06002149 -78.06002149 0.00000000 0.05733935
> 0.09506867 0.00528159 0.00000036 0.00000059 0.00000003
> 13 -78.06002149 -78.06002149 0.00000000 0.05733934
> 0.09506867 0.00528159 0.00000025 0.00000043 0.00000002
> 14 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000002 0.00000004 0.00000000
> 15 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000002 0.00000003 0.00000000
> 16 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000007 0.00000012 0.00000001
> 17 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000001 0.00000002 0.00000000
> 18 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000001 0.00000002 0.00000000
> 19 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000001 0.00000001 0.00000000
> 20 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000001 0.00000001 0.00000000
> 21 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 22 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000001 0.00000001 0.00000000
> 23 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000001 0.00000000
> 24 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 25 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 26 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 27 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 28 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 29 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 30 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 31 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 32 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 33 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000001 0.00000000
> 34 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000001 0.00000000
> 35 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000001 0.00000000
> 36 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 37 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 38 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 39 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 40 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 41 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 42 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 43 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 44 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 45 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 46 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 47 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 48 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 49 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
> 50 -78.06002149 -78.06002149 0.00000000 0.05733933
> 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
>
> Geometry written to block 1 of record 700
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 18 4.06 500 610 700
> 900 950 970 1001 129 960 1100
> VAR BASINP GEOM
> SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
> 1400 1410 1200
> 1210 1080 1600 1650 1700
> T V H0
> H01 AOSYM SMH MOLCAS OPER
>
> 2 6 1.01 700 1000 2100
> 1001 2101 520
> GEOM BASIS RHF
> BASIS RHF MCVARS
>
> PROGRAMS * TOTAL OPTG HF INT
> HF INT
> CPU TIMES * 78.36 77.26 0.30 0.60 0.03
> 0.06
> REAL TIME * 85.81 SEC
> DISK USED * 350.14 MB
> SF USED * 0.05 MB
> GA USED * 0.00 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>
> OPTG(HF) HF-SCF HF-SCF
> -78.06002149 -78.06352649 -78.03068326
> **********************************************************************************************************************************
> Variable memory released
>
>
>
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