[QE-users] scf of orthorhombic structure

[Pooja Vyas]

Dear user,
my lattice parameters are in agreement with
https://materialsproject.org/materials/mp-560885/. For which I've used
ibrav=8 which is for primitive.

On Tue, Oct 26, 2021 at 3:35 PM Kazume NISHIDATE <nisidate at iwate-u.ac.jp>
wrote:

>
> 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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