Hi, there,

You have generated relativistic core potentials for all the atoms, but for
your third atom (N here), you did not use "Relativistic scalar zora". You
will need the relativistic keyword for all your atoms here.

Good luck.

Jun Li

----------------------------------------------
Jun Li, PhD, Senior Research Scientist
MS K1-96, P.O. Box 999, 906 Battelle Blvd.
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, Washington 99352
Tel: (509)375-2634 (O)
Fax: (509)375-6631 (O)
E-mail: jun.li_at_pnl.gov
http://emslbios.pnl.gov/id/li_j
----------------------------------------------

-----Original Message-----
From: William J Delfs [mailto:wjdelfs_at_ole.augie.edu]
Sent: Tuesday, May 07, 2002 7:35 AM
To: adf-list_at_scm.com
Subject: ADF-LIST: Errors in Relativistic Calculation

I have been trying to set up some calculations with Pt(II) complexes. While
generating the core potentials and creating the atoms, there is a fatal
error occurring.

Here is my input up to the occurrence of the error:
$ADFBIN/dirac < $ADFRESOURCES/Dirac/Pt.4d

rm FILE* logfile

$ADFBIN/dirac < $ADFRESOURCES/Dirac/O

rm FILE* logfile

$ADFBIN/dirac < $ADFRESOURCES/Dirac/N

rm FILE* logfile

$ADFBIN/dirac < $ADFRESOURCES/Dirac/C

rm FILE* logfile

$ADFBIN/dirac < $ADFRESOURCES/Dirac/H

rm FILE* logfile

mv TAPE12 t12.rel

$ADFBIN/adf <<eor
Create Pt $ADFRESOURCES/ZORA/IV/Pt.4d
Relativistic scalar zora
COREPOTENTIALS t12.rel &
 Pt 1
End
end input
eor

mv TAPE21 t21.Pt4d
rm [A-Z]* logfile

$ADFBIN/adf <<eor
Create O $ADFRESOURCES/ZORA/IV/O
Relativistic scalar zora
COREPOTENTIALS t12.rel &
 O 2
End
end input
eor

mv TAPE21 t21.O
rm [A-Z]* logfile

$ADFBIN/adf <<eor
Create N $ADFRESOURCES/ZORA/IV/N
COREPOTENTIALS t12.rel &
 N 3
End
end input
eor

This is the error message I am getting:

 <May07-2002> <08:50:12> ADF 2000.02 RunTime: May07-2002 08:50:12
 <May07-2002> <08:50:12> Nitrogen (IV)
 <May07-2002> <08:50:12> RunType : CREATE
 <May07-2002> <08:50:12> Net Charge: 0 (Nuclei minus Electrons)
 <May07-2002> <08:50:12> Symmetry : ATOM
 <May07-2002> <08:50:12> FATAL ERROR(S) IN ATTACHED FILES
 <May07-2002> <08:50:12> archec: can't find IP2TIDS
 <May07-2002> <08:50:12> FATAL ERROR(S) IN ATTACHED FILES
 <May07-2002> 8:50:12> WARNING: not all scratch files were closed
 <May07-2002> <08:50:12> END
ERROR DETECTED

I first encountered this problem last week. I deleted all previous files
and directories in order to start clean several times. Also, I have tried
to substitute other atoms in place on the TAPE12 > t12.rel file. For
whatever reason, it would appear that the fatal error is ocurring on the
third indice and corrupts everything at that point and past.

Thank you for your time. I apologize for the inconvenience of the long
message.

Respectfully,

William

William Delfs
wjdelfs_at_inst.augie.edu
Augustana College
2001 S. Summit Ave.
Sioux Falls, SD 57197
(605)274-4454
Received on 2002-05-07 20:11:55