[Wien] structure-optimization

[Gavin Abo]

> I run the volume optimization with that script but there is two question?
>
> 1- Did the lattice obtain from equation of state, optimized with both 
> degree of freedoms (lattice parameter and atomic position) ?

After running the script optimize.job containing min_lapw, you can try 
getting the EOS (equation of state) from eplot_lapw (or click 
Execution->optimize(V,c/a) in the left menu and E vs. volume plot in 
w2web) [1].  Additional information about eplot_lapw can be found in the 
WIEN2k usersguide [2].

> 2-How can i find the optimized atomic position from the results?

  The atomic positions can be obtained from the optimized case.struct [1].

[1] http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf
[2] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf