This card controls FEFF's automated self-consistent potential calculations. Thus all fields except rfms1 are optional. If this card is not specified, then all calculations are done with the non-self-consistent (overlapped atomic) potential. By default

`rfms1`-

This specifies the radius of the cluster for full multiple scattering during the self-consistency loop. Typically one needs about 30 atoms within the sphere specified by`rfms1`. Usually this value is smaller than the value`rfms`used in the FMS card, but it should be larger than the radius of the second coordination shell. `lfms1`-

The default value 0 is appropriate for solids; in this case the sphere defined by`rfms1`is located on the atom for which the density of states is calculated. The value 1 is appropriate for molecular calculations and will probably save computation time, but may lead to inaccurate potentials for solids. When the center of the sphere is located on the absorbing atom. `nscmt`-

This is the maximum number of iterations the potential will be recalculated. A value of 0 leads to non-self-consistent potentials and Fermi energy estimates. A value of 1 also yields non-self-consistent potentials but the Fermi energy is estimated more reliably from calculations of the DOS. Otherwise, the value of`nscmt`sets an upper bound on the number of iterations in the self-consistency loop. Usually self-consistency is reached in about 10 iterations. `ca`-

The convergence accelerator factor. This is needed only for the first iteration, since FEFF uses the Broyden algorithm to reach self-consistency. A typical value is 0.2; however, you may want to try smaller values if there are problems with convergence. After a new density is calculated from the new Fermi level, the density after the first iteration is

is extremely unstable and should not be used. `nmix`-

This specifies how many iterations to do with the mixing algorithm before starting the Broyden algorithm. The SCF calculations in materials containing f-elements may not converge. We encountered such a problem for Pu. However, the SCF procedure converged if we started the Broyden algorithm after 10 iterations with the mixing algorithm with .`nmix`must be between 1 and 30; a value outside of this range will be ignored, and replaced with an acceptable value.

* Automated FMS SCF potentials for a molecule of radius 3.1 Angstroms SCF 3.1 1 * To reach SCF for f-elements and UNFREEZEF we sometimes had to use SCF 3.7 0 30 0.05 10