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Regarding phase transition pressure

EXCITING Users
Poonam Sharma
2008-12-30
2013-06-05

  • Poonam Sharma

    Poonam Sharma - 2008-12-30

    Dear all,
    with respect to the phase transition pressure,i have run the example BN in both the (zincblende & wurtzite) cases by varrying value of lattice constant.With many values of volume &energy i have run the file EOS through the path -home/exciting/exciting/src/eos & i
    got the files HPPAI.OUT in both zincblende & wurtzite case.I have plotted a graph for phase tansition pressure but i am not getting correct value for phase transition which is 133 GPa.
    The value i am getting is 94 GPa. So please tell me what changes should i make in .in files to get the correct value.

    Regards & Thanks

     

    • Poonam Sharma

      Poonam Sharma - 2009-01-20

      Dear all,
      with respect to the phase transition pressure,i have run the example BN in both the (zincblende & wurtzite) cases by varrying value of lattice constant.With many values of volume &energy i have run the file EOS through the path -home/exciting/exciting/src/eos & i 
      got the files HPPAI.OUT in both zincblende & wurtzite case.I have plotted a graph for phase tansition pressure but i am not getting correct value for phase transition which is 133 GPa.
      The value i am getting is 94 GPa. So please tell me what changes should i make in .in files to get the correct value.

      Regards & Thanks

       

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