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Dear all,<div><br></div><div>I met a serious problem in the initialization of my structure. It is a hexagonal supercell. Before x symmetry everything goes well: x group generates a hexagonal supercell with 6 symmetry matrices. But x symmetry always crashes down with the following error message. Also I found from outputs that the symmetry gives a "PGLSYM: THE CRYSTAL SYSTEM IS ORTHORHOMBIC", not even a hexagonal structure. How is it possible for "symmetry" to convert a hexagonal structure to an orthorhombic structure?</div><div><br></div><div>> symmetry (10:18:34) 2 missing </div><div>0.003u 0.012s 0:00.03 33.3% 0+0k 0+0io 0pf+0w</div><div> ---------- ERROR ------------------</div><div> ERROR: (multiplicity of atom 1 )*(number of pointgroup-operations)</div><div> ERROR: is NOT = (number of spacegroup-operations)</div><div> ERROR: MULT: &!
nbsp; 1 ISYM: 6 NSYM 2</div><div> ERROR: Check your struct file with x sgroup </div><div> ---------- ERROR ------------------</div><div> ---------- ERROR ------------------</div><div> ERROR: (multiplicity of atom 2 )*(number of pointgroup-operations)</div><div> ERROR: is NOT = (number of spacegroup-operations)</div><div> ERROR: MULT: 1 ISYM: 6 NSYM 2</div><div> ERROR: Check your struct file with x sgroup </div><div><span style="font-size: 10pt; "> ---------- ERROR ------------------</span></div><div><br></div><div>I attached the "structure" and "structure_sgroup", Please look a look if you can help. </div><div>My wien2k is 11.1 version</div><div><br></div><d!
iv>Thanks so much,</div><div>Wenmei</div> </div></body>
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