Protocols validations

This page gathers info about performances, tests, failures on the protocols released with the aiida-siesta package.

standard_psml

This protocol has been tested on crystal elements up to the element “Rn” and compared with the reference equation of state of the DeltaTest project, resulting on an average delta value of 7.1 meV. The parameters of this protocol for noble gasses do not result in an a minimum of the equation of state. Because Van der Waals forces are not included in the calculation, the result is not surprising.