Thank you On Sun 17 Jan, 2021, 1:01 AM Robert Stanton, <[email protected]> wrote:
> Dear Satyasiban, > > It will depend on the desired defect concentration. Generally when > people create a supercell for the introduction of defects it is to decrease > their concentration. It's likely that by exchanging the atom in this > structure, you'd be overrepresenting effects of the defects you're trying > to model, however this will of course depend on your specific situation. > Hope this helps. > > Regards, > Robert Stanton > > On Sat, Jan 16, 2021 at 2:22 PM Satyasiban Dash ph19d005 < > [email protected]> wrote: > >> Dear members, >> >> I would like to dope an impurity in the lmo structure. So, do I need to >> to ceate a supercell or I can just replace the impurity atom with host one? >> >> >> _______________________________________________ >> 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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