And the reference with which I'm comparing the lattice parameters, has define structure with Pnam space group. Then wouldn't it also have volume according to V=abc?
On Tue, 26 Oct 2021, 3:49 pm Pooja Vyas, <[email protected]> wrote: > Then according to it, shouldn't I be using the formula V=abc? > > On Tue, Oct 26, 2021 at 3:47 PM Pooja Vyas <[email protected]> wrote: > >> 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 <[email protected]> >> 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 >>> >>> [email protected] >>> [email protected] >>> >>> >>> 2021年10月26日(火) 17:52 Pooja Vyas <[email protected]>: >>> >>>> 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. >>>> _______________________________________________ >>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >>>> users mailing list [email protected] >>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>> >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >>> users mailing list [email protected] >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >>
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