Accuracy and Efficiency

Given a Model Hamiltonian, the most important aspects determining the accuracy of a Band calculation are:

Also important, but to a lesser degree, are the following aspects:

The CPU time and memory requirements strongly depends on these options, as does the accuracy of the results.

General NumericalQuality

A simple way of tweaking the accuracy of the calculation is via the NumericalQuality key. This sets the quality of several technical aspects of a Band calculation (with the notable exception of the basis set)

NumericalQuality [Basic | Normal | Good | VeryGood | Excellent]
Type:Multiple Choice
Default value:Normal
Options:[Basic, Normal, Good, VeryGood, Excellent]
Description:Set the quality of several important technical aspects of a BAND calculation (with the notable exception of the basis set). It sets the quality of: BeckeGrid (numerical integration), ZlmFit (density fitting), KSpace (reciprocal space integration), and SoftConfinement (basis set confinement). Note: the quality defined in the block of a specific technical aspects supersedes the value defined in NumericalQuality (e.g. if I specify ‘NumericalQuality Basic’ and ‘BeckeGrid%Quality Good’, the quality of the BeckeGrid will be ‘Good’)