[Pw_forum] Does number of atoms change after optimization

[Vahid Askarpour]

The FINDSYM code (http://stokes.byu.edu/iso/findsym.php) takes as input a primitive or conventional cell and returns the primitive cell along with the Wyckoff positions, space group and primitive lattice vectors/constants.

Cheers,

Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada

On Dec 25, 2017, at 3:58 PM, Manu Hegde <mhegde at uwaterloo.ca<mailto:mhegde at uwaterloo.ca>> wrote:

if you know the Wyckoff position you can estimate  it.

On Dec 25, 2017 1:56 PM, "Madhurya Chandel" <madhurya.svnit at gmail.com<mailto: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<mailto: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<tel:+91%2075075%2046773>

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--
Madhurya Chandel
Research Scholar
Department of Chemistry
BITS PILANI, GOA campus
+91-7507546773<tel:+91%2075075%2046773>

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