[Pw_forum] How to calculate band structure of a doped system

[sudipta]

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 <mhegde at uwaterloo.ca> 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 <sudiptakoley20 at gmail.com>
> 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
>>
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>
>
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-- 
Sudipta koley
Department of Physics
IIT KHARAGPUR
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