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 <mhe...@uwaterloo.ca<mailto:mhe...@uwaterloo.ca>> wrote: if you know the Wyckoff position you can estimate it. On Dec 25, 2017 1:56 PM, "Madhurya Chandel" <madhurya.sv...@gmail.com<mailto:madhurya.sv...@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.sv...@gmail.com<mailto:madhurya.sv...@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> _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum -- Madhurya Chandel Research Scholar Department of Chemistry BITS PILANI, GOA campus +91-7507546773<tel:+91%2075075%2046773> _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum
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