[Pw_forum] How to do the relaxation calculation by keeping one atom at a fixed coordinate???

[pnspeaks at sify.com]

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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