WIEN2k-FAQ: Minimization of forces
©2001 by P. Blaha, K. Schwarz and J. Luitz
In order to optimize internal positions you need "free" structural
parameters. ( A spacegroup with a position "x"). In high symmetry cases you may need to break
symmetry (move an atom away from its ideal position like 0.25,0,0) before you initialize WIEN. (You need a L=1 component in case.in2)
In W2web select "Execution/mini. positions".
It generates the required case.inM file using the "x pairhess" utility.
In case of troubles, please consult the UG (minimization), where a detailed
description of possible problems and their solution is given.