One of the main purposes of the analysis in the WIEN2k is to be aware how self consistent solutions are performed monitoring calculated parameters during the SCF cycles to finally obtain correct calculated parameters (results). In the case that a calculation is diverging you can touch stop file (touch .stop) to prevent a bad calculation.

Parameters in the case.scf file are labeled of the form :Parameter:, e.g. :ENE: for the total energy, to make easier monitoring.

It is recommended to monitor using grep command of linux several parameters, since convergence of one parameter does not imply convergence of the other parameters.

Back to main menu