[Pw_forum] Question on geometry relaxation

vu ongphuong ongphuongvu at yahoo.com
Sun Apr 22 17:01:39 CEST 2007


Dear users,
   
  I am trying to get the optimized geometry of monoclinic ZrO_{2} which have 4 parameters:    
  a =/ b =/ c and angle \beta = (c,a) =/ 90.
   
  I don't know how to run a relaxation in which 4 parameters should be optimized at the same time. Is it right if I set the input file the same as the one for lattice constant calculation, but using calculation='md'?
   
  Please help me,
  Thank you very much,
   
  opvu,    

       
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