Respected Dr. M. Mehl, Thank you very much for your kind reply.
-------------------------------------------------------------------------------------------- It's impossible for space group #194 to have 15 atoms of one species and 1 atom of another species -- there aren't any Wyckoff positions in P6_3/mmc that contain only one point. What you've done eliminates the inversion operation, which changes #194 to #187. Take a look at both space groups in the International Tables or http://www.cryst.ehu.es/cryst/get_wp.html and you'll see this. On Fri, Feb 9, 2018 at 4:48 AM, Krishnendu Mukherjee < krishnendu.mukherjee...@gmail.com> wrote: > > Dear Experts, > > I have created a Zr15Nb1 cell containing 15 Zr atoms and 1 Nb atom using > the space group P 63/m m c, (space group number 194). > > But, when I try to calculate the elastic constant of it using the > thermo_pw, I find, pwscf recognizes wrong space group (No. 187). Please > find below my input: -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur.
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