Hi, Thank You for your answer. But I have some confusion, if I change one atom in the unit cell then how to change unit cell parameters like celldm and atom positions. Please help.
On Fri, Jun 16, 2017 at 9:37 PM, Manu Hegde <[email protected]> wrote: > 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 >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Sudipta koley Department of Physics IIT KHARAGPUR
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