MaximumIter

MaximumIter

Section SCF::Convergence
Type integer
Default 200

Maximum number of SCF iterations. The code will stop even if convergence has not been achieved. -1 means unlimited. 0 means just do LCAO (or read from restart), compute the eigenvalues and energy, and stop, without updating the wavefunctions or density.

If convergence criteria are set, the SCF loop will only stop once the criteria are fulfilled for two consecutive iterations.

Note that this variable is also used in the section Calculation Modes::Unoccupied States, where it denotes the maximum number of calls of the eigensolver. In this context, the default value is 50.

 call parse_variable(namespace, 'MaximumIter', 200, scf%max_iter)