Reduction of output

One of the strong points of adf is the analysis in terms of fragments and fragment orbitals (SFOs) that the program provides. This aspect causes a lot of output to be produced, in particular as regards information that pertains to the SFOs.

Furthermore, during the SCF and, if applicable, geometry optimizations, quite a bit of output is produced that has relevance merely to check progress of the computation and to understand the causes for failure when such might happen.

If you dislike the standard amount of output you may benefit from the following suggestions:

If you are not interested in info about progress of the computation:

NOPRINT Computation

If you'd like to suppress only the SCF-related part of the computational report and make the GeometryUpdates related part more concise:

NOPRINT SCF, GEO

(Keep computation on, so you get at least some info about the GeometryUpdates)

If you don't want to see any SFO stuff:

NOPRINT SFO

To keep the SFO definitions (in an early part of output) but suppress the SFO-mo coefficients and the SFO overlap matrix:

EPRINT
 SFO noeig, noovl
END

Note: the SFO-overlap matrix is relevant only when you have the SFO-MO coefficients: the overlap info is needed then to interpret the bonding/anti-bonding nature of the various SFO components in an MO.

If you are not interested in the SFO populations:

EPRINT
 SFO noorbpop
END

 

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