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 Sci
if you know the Wyckoff position you can estimate it.
On Dec 25, 2017 1:56 PM, "Madhurya Chandel"
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 t
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
con
In input script you have given conventional unit cell, and all calculation
in pwscf are done via primitive unit cell. So in output script it is
primitive unit cell. No need to worry, just take optimised coordinate from
out put...
On 25-Dec-2017 6:05 PM, "Madhurya Chandel" wrote:
Dear QE users
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 *
*Dep
