Dear users The atomic positions for BaNi2As2 crystal with space group of I4/mmm (139) are:
Ba (2a): 0, 0, 0 As (4e): 0, 0, 0.3471 Ni(4d): 0, 0.5, 0.25 I used MS Visualizer to build the conventional tetragonal cell (a = b = 4.1474 c = 11.619). After seeing the structure with MS, I convert it to primitive and finding all atoms positions. Only 5 atoms there are in primitive (If I am right): Ba 0.000000 0.000000 0.000000 As 0.347100 0.347100 0.000000 As 0.652900 0.652900 0.000000 Ni 0.750000 0.250000 0.500000 Ni 0.250000 0.750000 0.500000 I prepared two input file for QE5.0.3, one with ibrav=7 and 5 atoms, and the other with ibrav=14 and all atoms in conventional cell instead of its primitive: with P1 symmetry, the cell has 10 atoms: Ba 0.0000 0.0000 0.0000 Ba 0.5000 0.5000 0.5000 As 0.000 0.000 0.3471 As 0.5000 0.5000 0.8471 As 0.000 0.000 0.6529 As 0.5000 0.5000 0.1529 Ni 0.000 0.5000 0.25000 Ni 0.500 0.0000 0.250000 Ni 0.000 0.5000 0.75000 Ni 0.500 0.0000 0.750000 I have attached two inputs and two pictures that xcrysden shows. While ibrav=14 shows the crystal correctly, ibrav=7 has a problem and doesn't show the crystal properly. I am confused!! Any help will be appreciated. Then, I Regards David Foster Ph.D. Student of Chemistry -------------- next part -------------- A non-text attachment was scrubbed... Name: banias_ibrav7.in Type: application/octet-stream Size: 843 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140527/92d76551/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: banias_ibrav14.in Type: application/octet-stream Size: 1027 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140527/92d76551/attachment-0001.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: pwi2xsf_ibrav7.png Type: image/png Size: 36616 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140527/92d76551/attachment.png -------------- next part -------------- A non-text attachment was scrubbed... Name: pwi2xsf_ibrav14.png Type: image/png Size: 93945 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140527/92d76551/attachment-0001.png
