CCL: GAMESS:SCF-Problem with DFT
- From: "Rudolf Herrmann"
<rudolf.herrmann.().physik.uni-augsburg.de>
- Subject: CCL: GAMESS:SCF-Problem with DFT
- Date: Thu, 14 Jan 2010 18:15:52 +0100
Sent to CCL by: "Rudolf Herrmann"
[rudolf.herrmann#,#physik.uni-augsburg.de]
Dear Gustavo,
thank you for your suggestions. I played some time around with the
options, and finally got it work.
>
> Sent to CCL by: Gustavo Mercier [gamercier::yahoo.com]
> Hi!
>
> Several points:
>
> 1. Normally if you go with DIIS then Damping and Vshifting is turned off.
> Look at the REF.doc in the Gamess distribution where they give hints
> for helping in convergence.
OK I know that. Damping and Vshifting is there only in case DIIS does not
start immediately.
> They also make a suggestion in the INPUT.doc
> under the SCF namelist where they suggest using ETHRESH and
> SWDIIS. I do not recommend the SWDIIS option because what it does is
> switch from DIIS to the second order method (SOSCF), and this has not
> worked out as well for me.
>
That's precisely what I found as well: SOSCF is much more sensitive and
crashes easier than DIIS.
> 2. Set ETHRESH (option under SCF) to a large value like 2E+0. This will
> make DIIS kick in early, and should stay on pretty much all the time.
>
That was precisely what worked! Although DIIS was switched off again once,
SCF did recover after ca. 30 crazy steps and finally converged.
> 3. Another thing is the number of points used for computing the functional
> integrals. This is done numerically and is controled by the DFT namelist.
> The program uses a low number of points in the early iterations, and then
> switches to the full grid. I find that I have to start the full grid
> earlier.
That was not successful in my case.
> I've also had to use larger than default values and go up to 434
> and 590. I do work on Mn coordination complexes and they seem to be fairly
> soft with a fairly flat potential energy curve. Read under REF.doc details
> about the grids and expected accuracy in the energy gradients.
>
Together with ETHRSH=2.0 this works as well but does not really improve
the calculation.
> I would also recommend doing the geometry optimization with delocalized
> coordinates:
>
> $ZMAT DELOC=.T. AUTO=.T. $END
>
> you also need to specify the number of variables in the $CONTRL namelist
> using (I believe) NZVAR=3*N-6 where N is the number of atoms.
> This will reduce the number of iterations and I find that it makes for a
> smarter optimization.
Did not work (I tried that with isomers of this compound earlier as well).
The program crashes with
BAD DELOCALIZED COORDINATES GENERATED !!!
>
> On another note... if you intend to do thermochemistry, I've found that
> the 'approximate' hessian kicked out at the end of the geometry
> optimization is not bad. For DFT the second derivatives are computed using
> numerical methods from (mostly) analytic gradients. Seems tha the
> augmented hessian methods that are used for default in geometry
> optimizations do a good job at getting the hessian ok, or at least as good
> as the default one-point numerical differentiation formula.
>
Thanks a lot for this hint. Actually I do not need thermochemistry for the
moment, but that could be very helpful for the future.
> Hope this helps!
>
> --
> Gustavo A. Mercier, Jr., MD, PhD
> gamercier=yahoo.com
> Gustavo.Mercier=bmc.org
> gumercie=bu.edu
> 617-414-6440
>
Thank you again
Yours
Rudolf.
>
>
>
> ----- Original Message ----
>> From: Rudolf Herrmann rudolf.herrmann__physik.uni-augsburg.de
>> <owner-chemistryÌl.net>
>> To: "Mercier, Gustavo, " <gamercier=yahoo.com>
>> Sent: Mon, December 21, 2009 6:42:44 AM
>> Subject: CCL: GAMESS:SCF-Problem with DFT
>>
>>
>> Sent to CCL by: "Rudolf Herrmann"
>> [rudolf.herrmann:+:physik.uni-augsburg.de]
>> Hello all,
>> I'm using GAMESS(US), rev. R3 from Jan 12, 2009. I encountered a
problem
>> in obtaining SCF with DFT. Part of the input:
>>
>> $CONTRL SCFTYP=UHF MULT=2 RUNTYP=Optimize COORD=unique INTTYP=HONDO
$END
>> $CONTRL DFTTYP=PBE0 MAXIT=200 ICHARG=0 ECP=SBKJC $END
>> $SYSTEM TIMLIM=80000 MEMORY=80000000 $END
>> $SCF DIRSCF=.T. DAMP=.T. SHIFT=.T. DIIS=.T. SOSCF=.F. $END
>> $BASIS GBASIS=SBKJC $END
>> $STATPT OPTTOL=0.0001 NSTEP=200 $END
>> $GUESS GUESS=HUCKEL $END
>> $DATA
>> 4*Fuenfring - Phthalo cctt als Cu-Komplex UHF
>> C1
>> C 6.0 -5.216897 -0.910406 -10.919197
>> ....... (many atoms)
>>
>> And that is the result of the first SCF calculation:
>>
>>
>>
>> NONZERO
>>
>>
>>
>>
>> BLOCKS
>> ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
>> VIR. SHIFT DAMPING INTEGRALS SKIPPED
>> 1 0 -1036.5378101022 -1036.5378101022 1.230919053 0.821519137
>> 0.000000000 1.000000000 6231081460 193615138
>> * * * INITIATING DIIS PROCEDURE * * *
>> 2 1 -1041.6461370603 -5.1083269581 11.464555047 0.402615779
>> 0.000000000 1.000000000 6236128017 193099683
>> 3 2 -1002.7358262561 38.9103108042 11.474994560 1.302218004
>> 0.000000000 1.000000000 6241249413 191679251
>> 4 3 -1041.8568160646 -39.1209898086 0.195994971 0.402579497
>> 0.000000000 1.000000000 6237469221 191939968
>> 5 4 -1042.3054537170 -0.4486376523 0.226115870 0.343346341
>> 0.000000000 1.000000000 6057043846 201451242
>> 6 5 -1042.6171017767 -0.3116480597 0.279322397 0.266341119
>> 0.000000000 1.000000000 6061097833 201455155
>> 7 6 -1042.9966679031 -0.3795661264 0.106460306 0.081821934
>> 0.000000000 1.000000000 6077977863 201147673
>> 8 7 -1043.0591297051 -0.0624618020 0.046857045 0.011477052
>> 0.000000000 1.000000000 5989046608 202974307
>> 9 8 -1043.0669450821 -0.0078153770 0.011381853 0.005948448
>> 0.000000000 1.000000000 5736168713 207005748
>> 10 9 -1043.0697884590 -0.0028433770 0.013485505 0.004417363
>> 0.000000000 1.000000000 5475629752 210127430
>> 11 10 -1043.0723408038 -0.0025523448 0.017067266 0.003869563
>> 0.000000000 1.000000000 5458702402 210313186
>> 12 11 -1043.0751463423 -0.0028055385 0.014434645 0.003675831
>> 0.000000000 1.000000000 5453595333 210460303
>> 13 12 -1043.0777030610 -0.0025567187 0.019791837 0.003849315
>> 0.000000000 1.000000000 5397573182 211084337
>> 14 13 -1043.0813673308 -0.0036642698 0.004903916 0.004281832
>> 0.000000000 1.000000000 5491928111 210122347
>> CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
>> * * * INITIATING DIIS PROCEDURE * * *
>> 15 14 -1058.1568375748 -15.0754702440 1.625183076 0.052558260
>> 6225076316 194161508
>> 16 15 -1056.2538409178 1.9029966571 0.866868728 0.796456193
>> 6203667374 195873448
>> 17 16 -1058.5031727428 -2.2493318250 0.157468336 0.035593489
>> 6097769151 200991564
>> 18 17 -1058.2872778511 0.2158948917 0.070399380 0.134520819
>> 6058543947 201342138
>> 19 18 -1058.5442781186 -0.2570002675 0.113766853 0.013742123
>> 5927217989 204237218
>> 20 19 -1058.5522842356 -0.0080061170 0.023549798 0.007512045
>> 5840741652 205391057
>> 21 20 -1058.5530282008 -0.0007439652 0.017420717 0.010226036
>> 5670929315 208075365
>> 22 21 -1058.5559993807 -0.0029711799 0.047523393 0.009589402
>> 5564367770 209481859
>> 23 22 -1058.5585808178 -0.0025814371 0.029346400 0.024600824
>> 5707543406 207871809
>> 24 23 -1058.5575623133 0.0010185045 0.013103014 0.017673475
>> 5514532287 210353312
>> NEXT ENERGY RISES: SWITCHING DIIS OFF FOR 5 ITERS, NEW ETHRSH=
1.59E-02
>> 25 24 -1058.5566503140 0.0009119993 0.065560927 0.026774000
>> 5383825524 211393480
>> 26 25 -1058.5245291667 0.0321211473 0.955346110 0.097075114
>> 5824682851 206204169
>> 27 26 -1045.4354021475 13.0891270192 19.549841437 1.414811739
>> 6176465140 198256544
>> 28 27 -820.5152084492 224.9201936983 183.173769694 2.570654172
>> 6246989834 190654722
>> 29 28 615.6159645678 1436.13117301703000.606626971 2.010533226
>> 6254865291 185798793
>> 30 29 1752.6067873608 1136.99082279303001.172518613 10.378186893
>> 6256392203 177999716
>> 31 30 1765.6511795332 13.04439217243095.179109875 2.823919783
>> 6256414149 176971112
>> 32 31 2820.6124946084 1054.96131507523095.984312651 2.819419434
>> 6256313973 177970697
>> 33 32 2012.2921032636 -808.32039134473958.491129374 3.341335928
>> 6256340795 177974590
>> 34 33 3111.0312907781 1098.73918751453958.190267766 2.732484925
>> 6256322037 177808512
>> 35 34 2059.9131221528 -1051.11816862534124.537686577 3.295129177
>> 6256330123 177699772
>> ....... and so on (oscillates).
>>
>> My question is: Everything seems reasonable until the program's
decision
>> to turn off DIIS for five iterations. How can I switch off this
>> behaviour?
>> I did not find any hint in the manual (maybe I have simply overlooked
>> it).
>>
>> Thanks a lot for suggestions.
>>
>> Merry Christmas and lots of successful calculations in the New Year!
>>
>> R. Herrmann.
>>
>> --
>> Dr. Rudolf Herrmann
>> Institut für Physik
>> Universität Augsburg
>> Universitätsstr. 1
>> D-86159 Augsburg>> the strange characters on the top line to the
= sign. You can also>>
>> E-mail to subscribers: CHEMISTRYÌl.net or use:>
>
>