[QE-users] How to construct the input for multi-structural material ?

[Paolo Giannozzi]

On 20/11/2022 19:50, Impact Group via users wrote
:
> I'm working on WO3 and experimentally the material has been found in a 
> mixed state of different space groups. My question is that
> 1. Can such multi-structural calculation be done in quantum espresso ?

you can do calculations with any structure, even a very complex one, but 
it must be periodic

Paolo

> 2. If yes, how to include all these structures in one input ?
> Regards,
> Greeshma R
> Sent with Proton Mail 
> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fproton.me%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Cf869e0ccf70048d9bd5f08dacb281ff8%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638045670445744334%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=Po3ECflGNdl%2FpqwULB3QcP35KT9VlfrvGy1jOYkrA7M%3D&reserved=0> secure email.
> 
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216