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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