Contains the same data as the ADF key with the same name (except for DIIS procedure parameters).
Initial 'damping' parameter in the SCF procedure, for
the
iterative update of the potential: new potential = old potential + mix
(computed potential-old potential). Default=0.075.
Note: the program automatically adapts Mixing
during the SCF iterations, in an attempt to find the optimal
mixing value.
The maximum number of SCF iterations to be performed. If zero (default value) termination of the SCF procedure will depend only on other aspects (convergence, time-out, insufficient progress towards convergence, ...).
The program knows two alternative ways to evaluate the charge density iteratively in the SCF procedure: from the P-matrix, and directly from the squared occupied eigenstates. By default the program actually uses both at least one time and tries to take the most efficient. Eigenstates turns off this comparison and lets the program stick to one method (from the eigenstates).
Evaluate the charge density from the P-matrix. See also the subkey Eigenstates.
Minimum rate of convergence for the SCF procedure. If progress is too slow the program will take measures (such as smearing out occupations around the Fermi level, see subkey degenerate of key convergence) or, if everything seems to fail, it will stop. Default=0.99
To disturb degeneracy of alpha and beta spin MOs the value of this key is added to the beta spin potential at the startup. Default is 5E-2.
