[Pw_forum] How to calculate the relaxation calculation by setting one of the atomic coordinate fixed???

[Prithwish Nandi]

  Hi, 
     I want to do a relaxation calculation of a 32
  atom cell by keeping one atom at a fixed position and other 31 atoms to be relaxed.Is it possible to do the problem by setting X-iforce,Y-iforce and Z-iforce equals to 1 for 31 atoms and by not setting for the atom I want to be fixed ? Or, there is some other procedures for doing the job? Please help.


  Prithwish Nandi
  Research Scholar
  IGCAR, Kalpakkam, India
   
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