[QE-users] scf of orthorhombic structure

[Pooja Vyas]

Dear users,

I required optimized lattice parameters of orthorhombic CaSiO3 for which I
executed variable cell relaxation. The equilibrium volume obtained was 176
ang^3 while the reported ones are around 45 ang^3. The optimized lattice
constant agrees well with reported data. Can I know how to convert lattice
parameters a, b, c of orthorhombic CaSiO3 into volume?

Also If I require a lattice constant-energy curve, should I change all
lattice constants a, b, and c with equal step size and run an scf at all
points?

Regards.
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