[Pw_forum] EOS for Tetragonal Systems

Ezad Shojaee ezadshojaee at hotmail.com
Fri Jun 13 18:53:26 CEST 2008


Hi
I have noticed the following answer in the archive about EOS in Tetragonal lattices(a=b=/c):
 
You have to optimize first c/a keeping the volume fixed. The discontinuities of the total energy as a  function of c/a (due to the fact that the number of PWs change as you change c/a) are less critical than the discontinuities in E(V). Once you have E(V), you can fit it to an equation of state, much in the same way you would for a cubic system.
 
a silly question: should'nt be the same way we do for a hexagonal system?!
and what if the Tetragonal Lattice be a Body-centered one?
Thanx for any comment 
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