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: > > -- [image: USNA_Gold_Seal.png] Michael J. Mehl, Ph.D. Kinnear Chair in Physics The United States Naval Academy Mail Stop 9C 572 Holloway Road Chauvenet Hall 257 Annapolis MD 21402 (410)293-6685 mm...@usna.edu Library of Crystallographic Prototypes <http://aflow.org/CrystalDatabase/>
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