[CP2K-user] [Feature request] CIF file after geometry/cell optimization
    Anton Kudelin 
    archm... at gmail.com
       
    Tue Jan 15 16:53:58 UTC 2019
    
    
  
Dear developers,
Is it possible to add a feature to write a CIF file containing cell 
vectors, fractional coordinates and symmetry at the final optimization 
step? Rebuilding structures by hand requires a lot of steps and very 
annoying...
Thanks in advance,
Anton K.
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