Structure of the Output
***********************

AMS produces two ASCII files: standard output and the ams.log file.
ADF writes part of these files. See also

* Input, execution and output section of the AMS manual

The ams.log file is a very concise summary of the calculation's
progress during the run. Furthermore, ADF produces and reads binary
data files. Most of these files have the so-called KF format. KF
stands for Keyed File: KF files are keyword oriented, which makes them
easy to process by simple procedures. KF files are Direct Access
binary files. Consult the Scripting Section for information about how
to use some standard utilities for processing KF files.

The graphical user interface ADF-GUI provides graphical
representations of calculated data fields:
      **See also:**
      GUI overview tutorials
      ADF-GUI tutorials


Job Characteristics on standard Output
======================================

**Input Echo, Output Header**

* Header with the program name, the release number and a copyright
  statement.

* AMS part of the output file with the geometry

* Copy of the ADF engine part of the input file

* Title and any comments that may have been supplied via input (key
  COMMENT).

**Main Job Characteristics**

* The Model Parameters such as the Density Functional and relativistic
  options.

* A list of attached files: restart data files and fragment files.

* (Initial) geometric data: atomic positions, atom types, defined
  fragments, and the inter-atomic distance matrix.

* The point group symmetry, with a list of the irreducible
  representations and subspecies.

* The electronic configuration: occupation numbers (if specified),
  their distribution over spin-\alpha and spin-\beta, and the net
  charge of the molecule.

**Build Info: Fragments and Function Sets**

* Correspondence between fragments in the molecule and the
  corresponding *master* fragments on the pertaining fragment file.
  (This output is by default off)

* SFOs: the Symmetry combinations of Fragment Orbitals. The SFOs are
  the basic conceptual entities for the analysis of MOs and other
  results.

* The elementary basis functions and the frozen-core levels of the
  atoms.

**Technical Parameters**

* Parallelization and vectorization characteristics.

* Update strategy parameters for the SCF procedure.

* General precision settings for numerical integration and neglect-of-
  small function values (in integral evaluations).

**Computational Report**

* Numerical integration parameter(s) and the number of generated
  (symmetry unique) integration points, and partitioning of the points
  in blocks.

* SCF procedure, at each cycle: for each irreducible representation:
  the one-electron orbital energies and the occupation numbers for a
  contiguous sequence of orbitals.

* Gross atomic charges, computed from a Mulliken population analysis.

* Property-specific output, like spectroscopic properties.

* AMS part of the output

**Exit Procedure**

* Normal termination or an error message.


Log file, adf.rkf, TAPE13
=========================

The ams.log file (logfile) is generated during the calculation and
flushed after (almost) each message that is sent to it by the program.
Consequently, the user can inspect it and see what is going on without
being delayed by potentially large system I/O buffers. Each message
contains the date and time of the message plus additional info.

A major part of the messages simply states the name of a procedure.
Such messages are sent when the procedure is entered. During the SCF
procedure, the SCF errors, which are a measure for non-self-
consistency, are written at every cycle. In calculations where the
geometry is changing (optimization, frequencies...) each set of new
coordinates is sent to the log file (Cartesian, in Angstrom and also
Z-matrix, if a Z-matrix structure was provided in the input file).
Other messages should be self-explanatory.

Be alert to error messages. Take them seriously: inspect the standard
output carefully and try to understand what has gone wrong. Be also
alert to warnings. They are not necessarily fatal but you should
understand what they are about before being satisfied with the results
of the calculation. Do not ignore them just because the program has
not aborted: in some cases the program may not be able to determine
whether or not you really want to do what appears to be wrong or
suspicious. If you believe that the program displays erratic behavior,
then the standard output file may contain more detailed information.
Therefore, in such cases save the complete standard output file,
together with the log file, in case we need these files for further
analysis.

**adf.rkf**

adf.rkf is the general result file of an ADF calculation. It is a KF
file: direct-access, binary, and keyword driven. It contains
information about the calculation. You can use it as a fragment file
in a subsequent calculation on a bigger molecule, where the current
one may be a part, or in an analysis or property program. For more
information on adf.rkf, see Appendix on adf.rkf.

**TAPE13**

TAPE13 is the checkpoint file for restarts after a crash. It is a
concise version of adf.rkf, containing only the data the program uses
for restarting the calculation. See the RESTART keyword. Like adf.rkf,
TAPE13 is a binary, keyword-driven KF file, see Appendix on TAPE13.
