[QE-users] using vc-relax to find atomic positions when starting with a diffrent strucuture

[marekgocnik]

Hello everyone,  
  
my first time posting into this forum so I apologise if I make my post
into the wrong category.  
  
I would like to model omega phase of TiB2 although I was not able to
find this stracture in the open crystalography database. But I found for
example WB2 with the same structure in the same phase P6_3/mmc. I was
wondering, is there any possibility using vc-relax to modify the WB2
structure to fit the TiB2?  
  
I was thinking about an iterative method, where I would do vc-relax with
approximate k-point and wave energy cut off find the new coordinates, do
scf to find better convergence for the parameters and to repeat this
process a few times.  
  
Is a procedure like this correct to do?  
  
Thank you for all of your responses in advance,  
Have a nice day