[Pw_forum] Does number of atoms change after optimization

[Manu Hegde]

if you know the Wyckoff position you can estimate  it.

On Dec 25, 2017 1:56 PM, "Madhurya Chandel" <madhurya.svnit at gmail.com>
wrote:

> Thank you so much for your reply.
>
> In input script you have given conventional unit cell, and all calculation
>>  in pwscf are done via primitive unit cell.
>>
> How i can get to know that calculation are done via primitive unit cell?
> What are the points in input file that can change unit cell from
> conventional to primitive?
> Can you please explain little bit more?
>
>
>> So in output script it is primitive unit cell. No need to worry, just
>> take optimised coordinate from out put...
>>
>> Thank you.
>
>
>> On 25-Dec-2017 6:05 PM, "Madhurya Chandel" <madhurya.svnit at gmail.com>
>> wrote:
>>
>> Dear QE users
>>
>> I have a small doubt that after optimization (relax) does the number of
>> atoms change?
>> Because in my case its happening.
>>
>> For the reference, I am attaching the input and output images of the unit
>> cell.
>>
>> Please have a look.
>>
>>
>>
>> With regards
>>
>> *Madhurya Chandel*
>>
>> *Research Scholar *
>>
>> *Department of Chemistry *
>>
>> *BITS PILANI, GOA campus*
>>
>> *+91-7507546773 <+91%2075075%2046773>*
>>
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>>
>>
>>
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>
>
>
> --
>
> *Madhurya Chandel*
>
> *Research Scholar *
>
> *Department of Chemistry *
>
> *BITS PILANI, GOA campus*
>
> *+91-7507546773 <+91%2075075%2046773>*
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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