[Wien] [Wien2k Users] The problem of lattice stability of tetragonal lattice
Ghosh SUDDHASATTWA
ssghosh at igcar.gov.in
Mon Apr 26 09:32:41 CEST 2010
Dear Wien2k users,
When we consider Zr (hcp) in a tetragonal or orthorhombic lattice,
we have to consider the c/a optimization.
Now, we can consider Zr in tetragonal lattice with 1 or more than 1
equivalant point also.
But both these structures are tetragonal.
Now the difference ENE(Zr, hcp)-ENE(Zr,tetragonal, one equivalent position)
and ENE(Zr,hcp)-ENE(Zr,tetragonal, more than 1 equivalent position ) both
would be different (after c/a optimization...)
Both are the measure of the lattice stability for a tetragonal lattice. In
both the cases I get a smooth variation of energy and c/a % change. But I am
not sure which one to take.
There should be only one value of lattice stability irrespective of 1 atomic
position or more than 1 positions. Am I right here?
What should be the right approach?
I envisage the following approach
1. c/a optimization.
2. With the equilibrium lattice parameters, force minimize using mini
3. With the equilibrium lattice parameters and equilibrium atomic positions,
get the energy vs c/a. plot
Is the approach right?
Suddhasattwa Ghosh
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