[Pw_forum] tetragonal

[ali kazempour]

Dear all
I want to optimize the lattice constant for tetragonal cell. I first start with volume=constant and change the value of c/a ,then at next step for optimized c/a I changed the value of volume in (-4,-2,0,2,4) percent to obtain E(v). Here I want to use murnaghan equation of state by ev.x . Which option do I use in first question :Sc or hex?
Thanks  a lot 
Ali Kazempour

Physics department, Isfahan University of Technology

84156 Isfahan, Iran.            Tel-1:  +98 311 391 3733

Fax: +98 311 391 2376      Tel-2:  +98 311 391 2375


      
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