Error Messages

Abstract

AMPAC produces several hundred messages, all of which are intended to be self-explanatory. However, when an error occurs it is often useful to have more information than is given in the message text itself. This reference describes the most common error messages generated by AMPAC.

Table of Contents

ATOM NUMBER nn IS ILL DEFINED
ATOMS mm AND nn ARE SEPARATED BY nn.nnnn ANGSTROMS
C.I./SCFCI NOT ALLOWED WITH UHF
CALCULATION ABANDONED AT THIS POINT
CARTESIAN COORDINATES READ IN, AND CALCULATION...
ELEMENT aa IS NOT VALID IN ...
ELEMENT PAIR aa AND bb IS NOT VALID IN ...
ERROR DURING READ AT ATOM NUMBER
<<<<----**** FAILED TO ACHIEVE SCF. ****---->>>>
GEOMETRY TOO UNSTABLE FOR EXTRAPOLATION...
ILLEGAL ATOMIC NUMBER
IMPOSSIBLE NUMBER OF OPEN SHELL ELECTRONS
INCOMPATIBLE OPTION REQUESTED
INTERNAL COORDINATES READ IN, AND SYMMETRY...
THE LINE MINIMIZATION FAILED TWICE IN A ROW
**** RMS GRADIENT IS TOO LARGE TO ALLOW...
THERMO: TEMPERATURE RANGE STARTS TOO LOW...
THERE HAVE BEEN 3 ATTEMPTS...
THREE ATOMS BEING USED TO DEFINE...
- - - - - - - TIME UP - - - - - - -
""""""""""""""UNABLE TO ACHIEVE SELF-CONSISTENCY
UNDEFINED SYMMETRY FUNCTION USED
UNRECOGNISED ELEMENT NAME: (aa)
WARNING: INTERNAL COORDINATES...
**** WARNING **** RMS GRADIENT IS VERY LARGE...

ATOM NUMBER nn IS ILL DEFINED

ATOMS mm AND nn ARE SEPARATED BY nn.nnnn ANGSTROMS

C.I./SCFCI NOT ALLOWED WITH UHF

CALCULATION ABANDONED AT THIS POINT

CARTESIAN COORDINATES READ IN, AND CALCULATION...

ELEMENT aa IS NOT VALID IN ....

ELEMENT PAIR aa AND bb IS NOT VALID IN ...

ERROR DURING READ AT ATOM NUMBER

<<<<----**** FAILED TO ACHIEVE SCF. ****---->>>>

GEOMETRY TOO UNSTABLE FOR EXTRAPOLATION...

ILLEGAL ATOMIC NUMBER

IMPOSSIBLE NUMBER OF OPEN SHELL ELECTRONS

INCOMPATIBLE OPTION REQUESTED

INTERNAL COORDINATES READ IN, AND SYMMETRY...

THE LINE MINIMIZATION FAILED TWICE IN A ROW

**** RMS GRADIENT IS TOO LARGE TO ALLOW...

THERMO: TEMPERATURE RANGE STARTS TOO LOW...

THERE HAVE BEEN 3 ATTEMPTS...

THREE ATOMS BEING USED TO DEFINE...

- - - - - - - TIME UP - - - - - - -

""""""""""""""UNABLE TO ACHIEVE SELF-CONSISTENCY

UNDEFINED SYMMETRY FUNCTION USED

UNRECOGNISED ELEMENT NAME: (aa)

WARNING: INTERNAL COORDINATES...

**** WARNING **** RMS GRADIENT IS VERY LARGE...