Read section "5.3 Structure optimization" starting on page 69 in the
WIEN2k 14.2 usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. 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:
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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