[QE-users] scf of orthorhombic structure

[Kazume NISHIDATE]

I don't know what type of primitive vectors you are choosing, but the
difference of the volumes may originate from the difference of their
definitions.

The simple orthorhombic Bravais lattice is identical to the
conventional cell with the volume of V=abc. While the volume of the
primitive face-centered orthorhombic unit cell is V=abc/4.
In your system, 45x4 => 180 is close to your value of 176.

see eg.
http://aflowlib.org/prototype-encyclopedia/orthorhombic_lattice.html

best regards
kazume NISHIDATE
敬具 西館数芽

nisidate at iwate-u.ac.jp
kazume.nishidate at gmail.com


2021年10月26日(火) 17:52 Pooja Vyas <poojavyas595 at gmail.com>:

> 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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