you will get new or equlibrium parameter when you do geometrical optimization. (you must do vc-relax)
HTH Manu On Fri, Jun 16, 2017 at 1:32 PM, sudipta <[email protected]> wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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