[Wien] Murnaghan equation

[Santhy Jaiker]

Dear Stefaan,
   
  I am optimizing the volume of a hexagonal cell.  I changed the volume -9 to 0% reduction with step of -1 in optimize.job.  I got the smooth parabola.  The minimum energy lies close to the volume of -5% reduction.  Volume at -5% reduction is V=999.6100. In Murnaghan equation, minimum energy volume Vo=990.8361.  I read your reply about murnaghan question in http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-November/008287.html.
  So Murnaghan equation gives minimum energy volume correctly.  
  But after that i want to optimize c/a ratio.  I had chosen the the case_vol__-5.0.struct file to undergo change in c/a ratio at constant volume.  Because i don't have the struct file for volume Vo showed by Murnaghan equation.
  am i in correct direction?
   
  Regards,
  Santhy Jaiker
   


Regards,
  Santhy Jaiker
   
  Research Scholar,
  Materials Thermodynamics Lab,
  Department of Metallurgical and Materials Engineering,
  Indian Institute of Technology Madras,
  Chennai - 600 036,  India
  Tel: 91-044-22575763
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