Ignore checks

adf performs several checks during a calculation, and stops with an error message when intermediate results are suspicious, when input-specified instructions are incompatible, etc. These controlled aborts can in some cases be overruled. Of course, the checks have been inserted for good reasons and one 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 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 control is overruled by using 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 are evaluated with the numerical integration grid and the outcomes 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 hasn't converged, any geometry manipulations (optimization, linear transit ...) will be aborted because the energy gradients are not reliably computed in 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

SmallBlocks

The list of numerical integration points is partitioned in 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, to override by this ALLOW option) if the block length turns out to be very small (less than 10).

xc

Certain combinations of the Density Functional options or application of them with some other features are not allowed. See XC.