Good morning,
I am a recent user of ADF program.
Please, could you help me to solve the following problem ?
Dank u wel. Thank you very much.
Sincerely yours.

For information, the calculation
did work for the bismuth dimer species but not for the monomer one.
However, the monomer coordinates give the good
view using the molden program.

>
> Below the run file and a part of the result file :
> RUN FILE :
> $ADFBIN/dirac < $ADFRESOURCES/Dirac/Bi.5d
> $ADFBIN/dirac < $ADFRESOURCES/Dirac/C.1s
> $ADFBIN/dirac < $ADFRESOURCES/Dirac/N.1s
> $ADFBIN/dirac < $ADFRESOURCES/Dirac/H
> $ADFBIN/dirac < $ADFRESOURCES/Dirac/O.1s
>
> rm fort*
> mv TAPE12 t12.rel
>
> $ADFBIN/adf <<eor
> create Bi file=$ADFHOME/atomicdata/ZORA/TZP/Bi.5d
> relativistic scalar zora
> Corepotentials t12.rel <++
> Bi 1
> end
> end input
> eor
> mv TAPE21 t21Bi
> rm [A-Z]* logfile
>
> $ADFBIN/adf <<eor
> create C file=$ADFHOME/atomicdata/ZORA/TZP/C.1s
> relativistic scalar zora
> Corepotentials t12.rel <++
> C 2
> end
> end input
> eor
> mv TAPE21 t21C
> rm [A-Z]* logfile
>
>
> $ADFBIN/adf <<eor
> create N file=$ADFHOME/atomicdata/ZORA/TZP/N.1s
> relativistic scalar zora
> Corepotentials t12.rel <++
> N 3
> end
> end input
> eor
> mv TAPE21 t21N
> rm [A-Z]* logfile
>
> $ADFBIN/adf <<eor
> create H file=$ADFHOME/atomicdata/ZORA/TZP/H
> relativistic scalar zora
> Corepotentials t12.rel <++
> H 4
> end
> end input
> eor
> mv TAPE21 t21H
> rm [A-Z]* logfile
>
> $ADFBIN/adf <<eor
> create O file=$ADFHOME/atomicdata/ZORA/TZP/O.1s
> relativistic scalar ZORA
> corepotentials t12.rel <++
> O 5
> end
> end input
> eor
> mv TAPE21 t21O
> rm [A-Z]* logfile
>
> $ADFBIN/adf <<eor
> title opt Bi(Hsal)(sal)(phen) C1 bIV
> ALLOW SMALLBLOCKS
>
> MAXMEMORYUSAGE 150.000000
> REALMEMBLOCK 15.000000
> INTEGERMEMBLOCK 1.500000
> LOGICALMEMBLOCK 0.1
> STRINGMEMBLOCK 2.000000
>
> integration 6
>
> SYMMETRY NOSYM
>
> ATOMS
> Bi .15793848 .69174600 1.97379708
> N 2.45461394 -.39248000 2.51676605
> C 2.88843237 -1.46689400 1.89107005
> H 2.34020066 -1.85201500 1.24556616
> N 1.56447699 1.81276700 3.86370196
> C 4.13014408 -2.06052000 2.14740733
> H 4.39927001 -2.81359100 1.67201819
> C 4.94141803 -1.51840700 3.10284630
> H 5.77056917 -1.89862200 3.28344756
> C 4.51426918 -.39002700 3.80427832
> C 5.28271674 .24775300 4.85293084
> H 6.11939143 -.09566700 5.07081753
> C 4.83905275 1.29027800 5.50076506
> H 5.35307556 1.65822800 6.18238920
> C 3.57869446 1.86918600 5.18150863
> C 3.09918418 3.01719000 5.81885633
> H 3.60614219 3.41948200 6.48766360
> C 1.89893672 3.54949100 5.47047066
> H 1.57845156 4.31973300 5.88177548
> C 1.16761292 2.90925800 4.48007661
> H .34787681 3.27475500 4.23655619
> C 2.77413243 1.29763700 4.19461009
> C 3.24489109 .14472700 3.48502188
> O -3.44919086 3.98612500 3.66795349
> H -2.74120714 3.57156800 3.70873442
> O -1.62184862 2.25185400 3.02128443
> O -2.18369482 .77760100 1.51472031
> C -4.21923345 3.43420000 2.79640673
> C -5.47012729 4.00574900 2.59250207
> H -5.71828465 4.76372600 3.07138672
> C -6.34868273 3.44646500 1.67318336
> H -7.18549857 3.82913300 1.53685853
> C -5.97734654 2.31317900 .95776930
> H -6.56600501 1.94032300 .34255982
> C -4.72709496 1.74163000 1.16050879
> H -4.47893759 .98365300 .68162414
> C -3.84789726 2.30091400 2.08099267
> C -2.48299965 1.73917700 2.22081301
> O -.43400866 -.64268600 3.50716010
> O -.04829608 -1.15045700 .73056126
> O -.89572684 -2.96322400 -.05592813
> C -1.06578991 -1.83239100 3.40462519
> C -1.53413477 -2.30827300 4.62222728
> H -1.40103969 -1.81522000 5.39823015
> C -2.20392196 -3.52496100 4.68165093
> H -2.51765987 -3.84630400 5.49610439
> C -2.40364220 -4.26576700 3.52114214
> H -2.85183733 -5.08016300 3.56075790
> C -1.93529734 -3.78743200 2.30354004
> H -2.06939461 -4.28293800 1.52753717
> C -1.26551015 -2.57074400 2.24411640
> C -.73130947 -2.22977700 .90417151
> END
>
> charge 0
>
> XC
> GRADIENTS BECKE PERDEW
> END
>
>
> FRAGMENTS
> Bi t21Bi
> N t21N
> C t21C
> H t21H
> O t21O
> END
>
> relativistic scalar ZORA
> CorePotentials t12.rel < ++
> Bi 1
> C 2
> N 3
> H 4
> O 5
> end
> end input
> eor
> rm [A-Z]* logfile
> rm t12.rel t21*
>
> In the result file :
> (LOGFILE)
> <Oct11-2002> <16:16:11> ADF 2002.01 RunTime: Oct11-2002 16:16:11
> <Oct11-2002> <16:16:11> opt Bi(Hsal)(sal)(phen) C1 bIV
> <Oct11-2002> <16:16:11> RunType : SINGLE POINT
> <Oct11-2002> <16:16:12> Net Charge: 0 (Nuclei minus Electrons)
> <Oct11-2002> <16:16:12> Symmetry : NOSYM
> <Oct11-2002> <16:16:12> >>>> FRAGM
> <Oct11-2002> <16:16:14> >>>> CORORT
> <Oct11-2002> <16:16:23> >>>> FITINT
> <Oct11-2002> <16:26:27> >>>> CLSMAT
> <Oct11-2002> <16:26:42> >>>> ORTHON
> <Oct11-2002> <16:28:33> >>>> CRTP12
> <Oct11-2002> <16:28:37> >>>> GENPT
> <Oct11-2002> <16:28:37> Acc.Num.Int.= 6.000
> <Oct11-2002> <16:29:06> SPHERE TOO LARGE. RPNTPO
> <Oct11-2002> <16:29:06> WARNING: not all scratch files were closed
> <Oct11-2002> <16:29:06> END
>
> A D F E X I T
> pp info: terminating timer Genp.Genp.points p
> pp info: terminating timer Genp.Genp.geopnt p
> pp info: terminating timer Genp.Genp.Rpnt.rpntpo p
> pp info: terminating timer Genp.Genp.Rpnt.rpntpo
> pp info: terminating timer Genp.Genp.geopnt
> pp info: terminating timer Genp.Genp.points
> SPHERE TOO LARGE. RPNTPO
>
>
> Current Execution Stack has 4 elements
> Last to be Executed : ADF
>
> Stack of Active SubPrograms:
> ----------------------------
> GEOPNT
> GENPT
> AMOL
> ADF
>
>

**************************************************************

Nathalie Auger
Universite de Rennes 1-UFR SPM
Laboratoire de Chimie du Solide et Inorganique et Moleculaire
Bat 10B - Bureau 217
35042 Rennes cedex
Tel : 02 23 23 65 41
Fax: (33) (0) 2 99 38 34 87
adressel : nauger_at_univ-rennes1.fr
Received on 2002-10-28 11:28:23