Control of Program Flow¶

Limited execution¶

STOPAFTER programpart

programpart: Must be a predefined name associated with a major part of the program. With this key, you tell ADF to terminate the job after the named program part has been executed.

The recognized names are listed below, together with brief explanations. The program parts are listed in order of execution: by taking a name further down the list, you execute a larger part of the program.

init: Initialization procedure, input reading, and printing of the output header with the job identification.
input: Input-reading module.
geomet: Geometry section: grouping atoms into atom types and fragments, and checking the actual fragments against the information in the attached fragment files.
config: Determination of the electronic configuration, if it is not determined solely by the SCF procedure, and printing of symmetry subspecies.
mainsy: Generation of symmetry information, representation matrices, etc.
symfit: Construction of symmetry-adapted fit functions.
cblock: Generation of integration points and their assignment to the blocks used by the internal segmented vectorization loops.
engrad: Relevant only in an optimization calculation. engrad calculates energy gradients. The geometry is not yet updated and no printing of convergence tests and new coordinates is carried out.

Skipping¶

With the following key, you can restrict which parts of the program are actually executed:

SKIP argumentlist

argumentlist: A sequence of names, separated by blanks or commas. The SKIP key may occur any number of times in the input. The names in the argument list refer to various items that are associated with parts of the program. With this key, you tell ADF to skip the named program part(s) and to continue execution thereafter. The program does not check the consequences and may even crash when variables have not been initialized or have attained incorrect values due to the skipping.

This key should be used only in debugging and testing sessions, in which you may skip the computation of certain data when, before those data are needed, you halt the program to inspect something.

Recognized operational arguments include, for example, atpair, ets, fitint, orthon, qmpot. This list may be incomplete because this functionality is extended frequently.

Ignore checks¶

ADF performs several checks during a calculation and stops with an error message when intermediate results are suspicious, when input instructions are incompatible, etc. These controlled aborts can in some cases be overridden. Of course, the checks have been inserted for good reasons, and you should realize that ignoring them probably produces incorrect results and/or may lead to a program crash.

ALLOW argumentlist

argumentlist: A sequence of names, separated by blanks or commas. ALLOW may occur any number of times in the input; see the list below for the names that can be used.
BadCoreInt: Numerical integration of the frozen core density should closely approximate the analytical value. If the deviation is large compared to the user-specified numerical integration precision, the program aborts with an error message like ‘BAD CORE INTEGRAL’. This check can be overridden with this ALLOW option.
BadIntegrals: Only applicable when the direct-SCF option is turned off for the basis functions. (This happens automatically for ZORA full-potential calculations.) In that case, a sequence of elementary overlap integrals is evaluated with the numerical integration grid and the outcomes are tested against the analytical value. If the deviation is too large, a warning is issued. Above a certain threshold, the program will abort unless you override the exit with this ALLOW option.
BadSCF: If the SCF procedure has not converged, any geometry manipulations (optimization, linear transit…) will be aborted because the energy gradients cannot be computed reliably for a non-self-consistent field.
CloseAtoms: Atom-atom distances should not be less than 0.2 Bohr. This is checked in the program section where the numerical integration grid is generated.
RelGeo: Geometry manipulation (optimization, linear transit…) is not supported for all of the relativistic options. See Relativistic effects.
SmallBlocks: The list of numerical integration points is partitioned into blocks, so as to fit data arrays (for instance values of all basis functions in the points of a block) in available memory. The program computes the maximum block length from available memory and size parameters such as numbers of basis functions. A small block size implies a severe reduction in CPU efficiency. Therefore, the program aborts (by default; override with this ALLOW option) if the block length turns out to be very small (less than 10).
XC: Certain combinations of Density Functional options, or the use of these options with some other features, are not allowed. See XC.