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

[Manu Hegde]

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 <sudiptakoley20 at gmail.com> 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 <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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>>> Pw_forum mailing list
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>>>
>>
>>
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>
>
>
> --
> Sudipta koley
> Department of Physics
> IIT KHARAGPUR
>
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> Pw_forum at pwscf.org
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>
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