There are a few ways to alter the standard execution flow, which may be useful to developers or expert users.
Specifies that the program is stopped after execution of a specified program-part (subroutine). The specified name should be one of a pre-defined list. The most relevant ones are gemtry (all geometrical aspects are checked, symmetry analysis is carried out, and numbers of (symmetry-unique) integration points in real space and in k-space are determined; this part takes only little cpu-time) and atomic (in addition to the geometry-part all radial parts of basis- and fit functions are generated, and the spherically symmetric atoms are computed and inserted in the crystal; the initial charge density is defined and integrated (check on integration-precision), and the electrostatic interaction is computed between the unrelaxed free atoms).
SKIP
followed by any number of strings (separated by blanks or commas) tells the program to skip certain parts. Should only be used by those who know what they're doing. Recognized are certain pre-defined strings. Useful argument may be DOS when that part of the program takes a long time (usually not), or eigenvalues (to suppress printing the eigenvalues at the (first and last) SCF cycles).
debugging feature to let the program continue even when intermediate results seem to be wrong or very inaccurate. Currently there are only few places in the program where this key is used. Argument to the key is what should be allowed (possible arguments: BadIntegration, OCC, CHARGEERROR, DEPENDBASIS).
