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
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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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
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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