Hello, Replace a dopant atom in your unit cell or super cell (depending on how much % you want). You may have to do many trail to get preferred site ( I am not sure what kind of material you are looking into) with minimum energy. (hope that is what you meant energy minimization). If you want to calculate formation energy and so on. there is a nice tutorial slides by Paolo (google it).
HTH Manu (University of Waterloo) On Fri, Jun 16, 2017 at 11:46 AM, sudipta <[email protected]> wrote: > Hi, > I am new to quantum espresso. I want to calculate band structure > of a doped material. How can I do it using quantum espresso? > Is there any option of energy minimization? > > Thanking You, > > -- > Sudipta koley > Department of Physics > IIT KHARAGPUR > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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