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Self-consistent iteration

The accuracy with which the self-consistent potential is computed can be set with the variable potential_convergence_criterion.

Example:

potential_convergence_criterion 1e-4

Requires that the largest difference between the current and the previous potential (in G-space) be 1e-4.

Default: potential_convergence_criterion 1e-6

(this default is good enough for an energy accuracy of at least 1e-6, since the error enters the potential linearly, but the energy quadratically, so the energy converges faster than the potential) Nothing smaller than 1e-6 is suggested.

If no convergence is achieved within max_iter_scfloop, the self-consistent iteration terminates, and goes on to compute the stress and forces.

Example:

max_iter_scfloop 50

Default: max_iter_scfloop 40



Subsections

Jonathan Yates 2001-05-10