Ceilidh ... Re: strange problem with IFRZAT

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Re: strange problem with IFRZAT

Hi Denis,

The problem is caused by the inability of current code
to automatically generate 3n-6=15 independent constraints
as all seven atoms you want to freeze lie in the same plane.

The solution to this problem is to slightly distort coordinates
of these atoms. You may also need to tighten frattl and orttol,
e.g. $ZMAT frattl=1d-12 orttol=1d-10 $END

Kind regards,
Alex Granovsky

On Thu Jun 23 '11 4:34pm, Denis Zavelev wrote
---------------------------------------------
>Hello!

>I've tried to optimize my cluster and I've got not that minimum that I wanted to obtain. Then I decide to freeze a part of the cluster. And I've got "EXECUTION OF FIREFLY TERMINATED ABNORMALLY" without any errors in log (I've read it several times!). Just in case I tried to exclude this key from $ZMAT and of course there was no problem. First I set IFRZAT(1)=1,2,3,4,5,6,7 but it seems that atoms numbers' order here doesn't matter.
>What's wrong?
>Here's my input:

> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=PBE0 NZVAR=63 MAXIT=300
> COORD=UNIQUE ECP=READ $END
> $SYSTEM TIMLIM=10000 MWORDS=400 $END
> $SCF DAMP=.t. SHIFT=.t. DIRSCF=.t. $END
> $STATPT HESS=CALC NSTEP=300 HSSEND=.t. METHOD=GDIIS PURIFY=.t. NOREG=5 $END
> $FORCE METHOD=NUMERIC PURIFY=.t. PRTIFC=.t. NVIB=2 $END
> $FMM METHOD=FULLDRCT NEARJ=2 LEX=3 $END
> $P2P P2P=.t. DLB=.t. $END
> $SMP CSMTX=.t. CALL64=.t. $END
> $ZMAT DLC=.t. AUTO=.t. IFRZAT(1)=1,4,6,3,5,7,2 $END
> $DATA
> Pt4Al3H5O7Cl4
>C1
>ALUMINUM 13.0 2.977259549 -0.469877531 -2.859997430
> N31 6

>ALUMINUM 13.0 2.977259549 -0.469877531 2.859997430
> N31 6

>ALUMINUM 13.0 2.977259549 -0.469877531 0.000000000
> N31 6

>OXYGEN 8.0 2.498805383 -1.623040017 -1.429998714
> N31 6

>OXYGEN 8.0 2.498805383 -1.623040017 1.429998714
> N31 6

>OXYGEN 8.0 3.455713716 0.683284957 -1.429998714
> N31 6

>OXYGEN 8.0 3.455713716 0.683284957 1.429998714
> N31 6

>PLATINUM 78.0 4.822035827 -1.596020132 1.549558401
>S 3
> 1 2.5470000 -1.4739175
> 2 1.6140000 1.9115719
> 3 0.5167000 0.3922319
>S 4
> 1 2.5470000 1.4388166
> 2 1.6140000 -2.0911821
> 3 0.5167000 -1.0921315
> 4 0.2651000 1.3426596
>S 1
> 1 0.0580000 1.0000000
>P 3
> 1 2.9110000 -0.5247438
> 2 1.8360000 0.9671884
> 3 0.5982000 0.5438632
>P 2
> 1 0.6048000 -0.1061438
> 2 0.0996000 1.0383102
>P 1
> 1 0.0290000 1.0000000
>D 2
> 1 1.2430000 0.5598150
> 2 0.4271000 0.5511090
>D 1
> 1 0.1370000 1.0000000

>PLATINUM 78.0 4.768481248 -1.442245942 -1.646296009
>S 3
> 1 2.5470000 -1.4739175
> 2 1.6140000 1.9115719
> 3 0.5167000 0.3922319
>S 4
> 1 2.5470000 1.4388166
> 2 1.6140000 -2.0911821
> 3 0.5167000 -1.0921315
> 4 0.2651000 1.3426596
>S 1
> 1 0.0580000 1.0000000
>P 3
> 1 2.9110000 -0.5247438
> 2 1.8360000 0.9671884
> 3 0.5982000 0.5438632
>P 2
> 1 0.6048000 -0.1061438
> 2 0.0996000 1.0383102
>P 1
> 1 0.0290000 1.0000000
>D 2
> 1 1.2430000 0.5598150
> 2 0.4271000 0.5511090
>D 1
> 1 0.1370000 1.0000000

>PLATINUM 78.0 5.065464713 -3.548985178 -0.130883270
>S 3
> 1 2.5470000 -1.4739175
> 2 1.6140000 1.9115719
> 3 0.5167000 0.3922319
>S 4
> 1 2.5470000 1.4388166
> 2 1.6140000 -2.0911821
> 3 0.5167000 -1.0921315
> 4 0.2651000 1.3426596
>S 1
> 1 0.0580000 1.0000000
>P 3
> 1 2.9110000 -0.5247438
> 2 1.8360000 0.9671884
> 3 0.5982000 0.5438632
>P 2
> 1 0.6048000 -0.1061438
> 2 0.0996000 1.0383102
>P 1
> 1 0.0290000 1.0000000
>D 2
> 1 1.2430000 0.5598150
> 2 0.4271000 0.5511090
>D 1
> 1 0.1370000 1.0000000

>PLATINUM 78.0 6.442820892 -0.517838576 -0.068112003
>S 3
> 1 2.5470000 -1.4739175
> 2 1.6140000 1.9115719
> 3 0.5167000 0.3922319
>S 4
> 1 2.5470000 1.4388166
> 2 1.6140000 -2.0911821
> 3 0.5167000 -1.0921315
> 4 0.2651000 1.3426596
>S 1
> 1 0.0580000 1.0000000
>P 3
> 1 2.9110000 -0.5247438
> 2 1.8360000 0.9671884
> 3 0.5982000 0.5438632
>P 2
> 1 0.6048000 -0.1061438
> 2 0.0996000 1.0383102
>P 1
> 1 0.0290000 1.0000000
>D 2
> 1 1.2430000 0.5598150
> 2 0.4271000 0.5511090
>D 1
> 1 0.1370000 1.0000000

>HYDROGEN 1.0 4.274635804 1.117679769 1.679533805
> N31 6

>HYDROGEN 1.0 1.728516747 -2.124108090 -1.707822765
> N31 6

>OXYGEN 8.0 1.793867712 0.912847993 0.007340558
> N31 6

>HYDROGEN 1.0 1.068464052 0.723243605 0.588131717
> N31 6

>OXYGEN 8.0 2.829807921 -0.497374786 -4.673806107
> N31 6

>HYDROGEN 1.0 2.803620445 -1.391417640 -4.989211017
> N31 6

>OXYGEN 8.0 2.847614228 -0.491702854 4.675242798
> N31 6

>HYDROGEN 1.0 2.824490148 -1.384755038 4.993679194
> N31 6

>CHLORINE 17.0 5.292788745 -1.356327376 -4.181216056
> N31 6

>CHLORINE 17.0 5.821865865 -1.912935211 3.917681017
> N31 6

>CHLORINE 17.0 5.406796059 -6.113877004 -0.244561915
> N31 6

>CHLORINE 17.0 8.656697667 0.826344983 -0.072604598
> N31 6

> $END
> $ECP
>AL-ECP NONE
>AL-ECP
>AL-ECP
>O-ECP NONE
>O-ECP
>O-ECP
>O-ECP
>PT-ECP GEN 60 4
> 5 ----- g potential -----
> -0.1619268 1 728.9394056
> -1320.2873852 2 320.6567800
> -298.3178135 2 52.8680174
> -87.5837065 2 12.0280128
> -8.1493274 2 3.5238913
> 6 ----- s-g potential -----
> 2.7334218 0 409.4437358
> 59.7024329 1 274.5419231
> 891.4589550 2 127.5658570
> 368.4467656 2 32.9036631
> 238.0263090 2 5.0593880
> -107.0556454 2 4.1506556
> 4 ----- p-g potential -----
> 1.8878568 0 466.1728892
> 76.0138629 1 120.7888259
> 343.5511116 2 36.4118791
> 119.4911786 2 5.6985408
> 5 ----- d-g potential -----
> 2.9343678 0 249.5650763
> 59.3306571 1 126.6678585
> 452.4445194 2 63.1430586
> 210.4769479 2 17.9059470
> 58.6254112 2 4.2239373
> 5 ----- f-g potential -----
> 3.9534253 0 121.8158799
> 53.8555182 1 60.8757030
> 247.4305133 2 31.4767147
> 127.8187976 2 9.8811751
> 15.3772046 2 2.7319874
>PT-ECP
>PT-ECP
>PT-ECP
>H-ECP NONE
>H-ECP
>O-ECP
>H-ECP
>O-ECP
>H-ECP
>O-ECP
>H-ECP
>CL-ECP NONE
>CL-ECP
>CL-ECP
>CL-ECP
> $END

Fri Jun 24 '11 5:50pm

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