[Pw_forum] fix lattice constant

y wang wyxpwscf at yahoo.com
Mon Feb 6 07:26:05 CET 2006


Dear all,
  
  I want to calculate the strained PbTiO3. How to perform a relaxation with only fixed lattice constant a?
  
  In other words, lattice constant a is fixed; c  and atomic position will be optimized.
  
  How to set parameters in input file?
  
  Best
  
  Wang Y X
  
		
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