Read section "5.3 Structure optimization" starting on page 69 in the WIEN2k 14.2 usersguide [ ]. If none of the options does what you want, then you have do each structure change manually or write your own script(s) to automate your structure optimization process.

On 8/5/2015 1:02 PM, Seyyed Amir Abbas Emami wrote:
‚Äč dear users

I am trying to optimize structural properties of an alloy which is doped. This compound has 4 free parameters ( one lattice parameter + three internal free parameter). Now how can i find best optimize state for these parameter. Is there any method to simultaneously optimized energy in terms of these free parameters.

thank you in advance
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