<div dir="ltr">Thank you. It helped.<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Oct 27, 2021 at 3:35 PM Davide Ceresoli <<a href="mailto:davide.ceresoli@cnr.it">davide.ceresoli@cnr.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Pooya Vyas,<br>
for perovskites, it is customary to report the volume per<br>
unit formula, in order to compare different polymorphs.<br>
The Pbnm, Pnma etc... have 4 unit formula. Pm-3m has 1 unit<br>
formula, etc...<br>
<br>
Best.<br>
D.C.<br>
<br>
<br>
On 10/26/21 12:19 PM, Pooja Vyas wrote:<br>
> Then according to it, shouldn't I be using the formula V=abc?<br>
> <br>
> On Tue, Oct 26, 2021 at 3:47 PM Pooja Vyas <<a href="mailto:poojavyas595@gmail.com" target="_blank">poojavyas595@gmail.com</a> <br>
> <mailto:<a href="mailto:poojavyas595@gmail.com" target="_blank">poojavyas595@gmail.com</a>>> wrote:<br>
> <br>
> Dear user,<br>
> my lattice parameters are in agreement with<br>
> <a href="https://materialsproject.org/materials/mp-560885/" rel="noreferrer" target="_blank">https://materialsproject.org/materials/mp-560885/</a><br>
> <<a href="https://materialsproject.org/materials/mp-560885/" rel="noreferrer" target="_blank">https://materialsproject.org/materials/mp-560885/</a>>. For which I've used<br>
> ibrav=8 which is for primitive.<br>
> <br>
> On Tue, Oct 26, 2021 at 3:35 PM Kazume NISHIDATE <<a href="mailto:nisidate@iwate-u.ac.jp" target="_blank">nisidate@iwate-u.ac.jp</a><br>
> <mailto:<a href="mailto:nisidate@iwate-u.ac.jp" target="_blank">nisidate@iwate-u.ac.jp</a>>> wrote:<br>
> <br>
> <br>
> I don't know what type of primitive vectors you are choosing, but the<br>
> difference of the volumes may originate from the difference of their<br>
> definitions.<br>
> <br>
> The simple orthorhombic Bravais lattice is identical to the<br>
> conventional cell with the volume of V=abc. While the volume of the<br>
> primitive face-centered orthorhombic unit cell is V=abc/4.<br>
> In your system, 45x4 => 180 is close to your value of 176.<br>
> <br>
> see eg.<br>
> <a href="http://aflowlib.org/prototype-encyclopedia/orthorhombic_lattice.html" rel="noreferrer" target="_blank">http://aflowlib.org/prototype-encyclopedia/orthorhombic_lattice.html</a><br>
> <<a href="http://aflowlib.org/prototype-encyclopedia/orthorhombic_lattice.html" rel="noreferrer" target="_blank">http://aflowlib.org/prototype-encyclopedia/orthorhombic_lattice.html</a>><br>
> <br>
> best regards<br>
> kazume NISHIDATE<br>
> 敬具 西館数芽<br>
> <br>
> <a href="mailto:nisidate@iwate-u.ac.jp" target="_blank">nisidate@iwate-u.ac.jp</a> <mailto:<a href="mailto:nisidate@iwate-u.ac.jp" target="_blank">nisidate@iwate-u.ac.jp</a>><br>
> <a href="mailto:kazume.nishidate@gmail.com" target="_blank">kazume.nishidate@gmail.com</a> <mailto:<a href="mailto:kazume.nishidate@gmail.com" target="_blank">kazume.nishidate@gmail.com</a>><br>
> <br>
> <br>
> 2021年10月26日(火) 17:52 Pooja Vyas <<a href="mailto:poojavyas595@gmail.com" target="_blank">poojavyas595@gmail.com</a><br>
> <mailto:<a href="mailto:poojavyas595@gmail.com" target="_blank">poojavyas595@gmail.com</a>>>:<br>
> <br>
> Dear users,<br>
> <br>
> I required optimized lattice parameters of orthorhombic CaSiO3 for<br>
> which I executed variable cell relaxation. The equilibrium volume<br>
> obtained was 176 ang^3 while the reported ones are around 45 ang^3.<br>
> The optimized lattice constant agrees well with reported data. Can I<br>
> know how to convert lattice parameters a, b, c of orthorhombic<br>
> CaSiO3 into volume?<br>
> <br>
> Also If I require a lattice constant-energy curve, should I change<br>
> all lattice constants a, b, and c with equal step size and run an<br>
> scf at all points?<br>
> <br>
> Regards.<br>
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<br>
-- <br>
+--------------------------------------------------------------+<br>
Davide Ceresoli<br>
CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)<br>
c/o University of Milan, via Golgi 19, 20133 Milan, Italy<br>
Email: <a href="mailto:davide.ceresoli@cnr.it" target="_blank">davide.ceresoli@cnr.it</a><br>
Phone: +39-02-50314276, +39-347-1001570 (mobile)<br>
Skype: dceresoli<br>
Website: <a href="http://sites.google.com/site/dceresoli/" rel="noreferrer" target="_blank">http://sites.google.com/site/dceresoli/</a><br>
+--------------------------------------------------------------+<br>
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