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Forum: ADF and ADF-GUI discussions

Topic: Help: SCF iterations stops in freq calculation.

LinkPost TimeAuthorMessage Excerpt
13826 Apr 2006, 09:04 AM CESTbluemoleculeHi, all

It's really hard to overcome the failure of SCF convergence in some frequency calculations where SCF iterations stops before reaching the maximum I set.

See the information in logfile:

Geometry symmetry displacement 11 out of 12
Atom X Y Z (Angstrom)
1.C -1.005282 0.221060 -0.008302
2.La 2.815784 0.086862 -0.000114
3.O 0.180506 0.203082 0.005193
4.O -2.176346 0.201538 0.002026
<Apr26-2006> <15:37:58> >>>> CORORT
<Apr26-2006> <15:37:58> >>>> FITINT
<Apr26-2006> <15:38:00> >>>> CLSMAT
<Apr26-2006> <15:38:00> >>>> ORTHON
<Apr26-2006> <15:38:00> >>>> CRTP12
<Apr26-2006> <15:38:00> >>>> GENPT
<Apr26-2006> <15:38:00> Acc.Num.Int.= 8.000
<Apr26-2006> <15:38:12> Block Length= 128
<Apr26-2006> <15:38:18> >>>> PTCOR
<Apr26-2006> <15:38:21> >>>> PTBAS
<Apr26-2006> <15:38:34> >>>> CYCLE
<Apr26-2006> <15:38:52> 1
<Apr26-2006> <15:39:10> 2 ErrMat 0.00141394 MaxEl 0.00023634
<Apr26-2006> <15:39:28> 3 ErrMat 0.00116947 MaxEl 0.00020322
<Apr26-2006> <15:39:46> 4 ErrMat 0.00181022 MaxEl 0.00052131
<Apr26-2006> <15:40:03> 5 ErrMat 0.00064348 MaxEl 0.00012211
<Apr26-2006> <15:40:21> 6 ErrMat 0.00057831 MaxEl 0.00012948
<Apr26-2006> <15:40:39> 7 ErrMat 0.00059673 MaxEl -0.00013834
<Apr26-2006> <15:40:57> 8 ErrMat 0.00059003 MaxEl -0.00012533
<Apr26-2006> <15:41:14> 9 ErrMat 0.00028164 MaxEl -0.00004304
<Apr26-2006> <15:41:32> 10 ErrMat 0.00019761 MaxEl -0.00003582
<Apr26-2006> <15:41:50> 11 ErrMat 0.00009294 MaxEl -0.00001863
<Apr26-2006> <15:42:08> 12 ErrMat 0.00008276 MaxEl -0.00001538
<Apr26-2006> <15:42:26> 13 ErrMat 0.00005975 MaxEl 0.00001291
<Apr26-2006> <15:42:43> 14 ErrMat 0.00003989 MaxEl 0.00001308
<Apr26-2006> <15:43:01> 15 ErrMat 0.00003741 MaxEl 0.00001301
<Apr26-2006> <15:43:19> 16 ErrMat 0.00003908 MaxEl 0.00001306
<Apr26-2006> <15:43:37> 17 ErrMat 0.00003637 MaxEl 0.00001311
<Apr26-2006> <15:43:54> 18 ErrMat 0.00003603 MaxEl 0.00001312
<Apr26-2006> <15:44:12> 19 ErrMat 0.00003650 MaxEl 0.00001317
<Apr26-2006> <15:44:30> 20 ErrMat 0.00003643 MaxEl 0.00001317
<Apr26-2006> <15:44:48> 21 ErrMat 0.00003643 MaxEl 0.00001316
<Apr26-2006> <15:45:05> 22 ErrMat 0.00003689 MaxEl 0.00001312
<Apr26-2006> <15:45:23> 23 ErrMat 0.00003882 MaxEl 0.00001295
<Apr26-2006> <15:45:41> 24 ErrMat 0.00003668 MaxEl 0.00001315
<Apr26-2006> <15:45:59> 25 ErrMat 0.00003914 MaxEl 0.00001306
<Apr26-2006> <15:46:16> 26 ErrMat 0.00003853 MaxEl 0.00001318
<Apr26-2006> <15:46:34> 27 ErrMat 0.00003851 MaxEl 0.00001320
<Apr26-2006> <15:46:52> 28 ErrMat 0.00003944 MaxEl 0.00001316
<Apr26-2006> <15:47:10> 29 ErrMat 0.00003782 MaxEl 0.00001321
<Apr26-2006> <15:47:28> 30 ErrMat 0.00003847 MaxEl 0.00001320
<Apr26-2006> <15:47:45> 31 ErrMat 0.00003771 MaxEl 0.00001312
<Apr26-2006> <15:48:03> 32 ErrMat 0.00003909 MaxEl 0.00001289
<Apr26-2006> <15:48:21> 33 ErrMat 0.00003674 MaxEl 0.00001312
<Apr26-2006> <15:48:39> 34 ErrMat 0.00003834 MaxEl 0.00001300
<Apr26-2006> <15:48:57> 35 ErrMat 0.00003628 MaxEl 0.00001310
<Apr26-2006> <15:49:14> 36 ErrMat 0.00003639 MaxEl 0.00001311
<Apr26-2006> <15:49:32> 37 ErrMat 0.00003777 MaxEl 0.00001301
<Apr26-2006> <15:49:50> 38 ErrMat 0.00003665 MaxEl 0.00001309
<Apr26-2006> <15:50:08> 39 ErrMat 0.00003894 MaxEl 0.00001292
<Apr26-2006> <15:50:08> SCF acceptably converged
<Apr26-2006> <15:50:08> Procedure halted (very slow convergence)
<Apr26-2006> <15:50:38> 40 ErrMat 0.00003650 MaxEl 0.00001304
<Apr26-2006> <15:50:39> >>>> TOTEN
<Apr26-2006> <15:50:49> >>>> POPAN
<Apr26-2006> <15:50:49> >>>> DEBYE
<Apr26-2006> <15:50:49> SCF DID NOT CONVERGE - STOP FREQUENCY CALCULATION
<Apr26-2006> <15:50:49> WARNING: not all scratch files were closed
<Apr26-2006> <15:50:49> END
ERROR DETECTED



My set in input is as follows:

Geometry
freq symm
converge grad=1e-3
smooth conservepoints
end

SCF
ITERATIONS 500
Mixing 0.1(or 0.2 in other jobs, all failed )
DIIS OK=0.001 cyc=25
END

Topic: Help:Force constant not computed in freq calculations

LinkPost TimeAuthorMessage Excerpt
13726 Apr 2006, 08:04 AM CESTbluemoleculeThe point, however, is that I don't set the "Niter" value in the separated freq calculations. Following the instruction of UsersGuide,
I leave the iteration to be determined by procedure itself.

If the iteration needs to be customized, any suggestion ?

Thanks!


[quote:f4552a5757="Alexei Yakovlev"]This happens when the force constants matrix is incomplete. One of the reasons is the number of iterations in the GEOMETRY input block is set too low. When working with the GUI this can happen when switching from the "Geometryoptimization" task to "Frequencies". In this case the max number of iterations remains that specified in the geometry optimization (30 by default).

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Received on 2006-04-27 07:00:00

This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:02 CET