[Wien] symmetry converts hexagonal structure to orthorhombic structure
Dear all, 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? symmetry(10:18:34) 2 missing 0.003u 0.012s 0:00.03 33.3% 0+0k 0+0io 0pf+0w -- ERROR -- ERROR: (multiplicity of atom 1 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 1 ISYM: 6 NSYM 2 ERROR: Check your struct file withx sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 2 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 1 ISYM: 6 NSYM 2 ERROR: Check your struct file withx sgroup -- ERROR -- I attached the structure and structure_sgroup, Please look a look if you can help. My wien2k is 11.1 version Thanks so much,Wenmei -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120430/d9abeb55/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: testql.struct Type: application/octet-stream Size: 2106 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120430/d9abeb55/attachment.dll -- next part -- A non-text attachment was scrubbed... Name: testql.struct_sgroup Type: application/octet-stream Size: 9617 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120430/d9abeb55/attachment-0001.dll
[Wien] symmetry converts hexagonal structure to orthorhombic structure
You created somehow a supercell, but you have a strange b-lattice parameter: 7.59395 7.59396 155.16510 90.0 90.0 120.0 Is it intended that a and b differ by 0.1 If you make them identical, everything works. If you want them different, make them clearly different, since the symmetry programs have difficulty to recognize if there is a symmetry or not for this input. PS: Hexagonal and orthorhombic lattices are quite close to each other. Try to span a hexagonal lattice with another unit cell which has angles of 90 degree !!! Am 29.04.2012 18:37, schrieb MingWenmei: Dear all, 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? symmetry (10:18:34) 2 missing 0.003u 0.012s 0:00.03 33.3% 0+0k 0+0io 0pf+0w -- ERROR -- ERROR: (multiplicity of atom 1 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: ! nbsp; 1 ISYM: 6 NSYM 2 ERROR: Check your struct file with x sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 2 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 1 ISYM: 6 NSYM 2 ERROR: Check your struct file with x sgroup -- ERROR -- I attached the structure and structure_sgroup, Please look a look if you can help. My wien2k is 11.1 version Thanks so much, Wenmei ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] symmetry converts hexagonal structure to orthorhombic structure
Someone (Peter?) will need to answer this -- I reproduce what you find and I don't see it immediately. But on a deeper level, why are you choosing a cell without inversion symmetry? I suspect that if you analyze a bit more you will find one with inversion symmetry which will be faster as well as more accurate. On Sun, Apr 29, 2012 at 11:37 AM, MingWenmei iphyboy at hotmail.com wrote: Dear all, 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? ? symmetry ? ?(10:18:34) 2 missing 0.003u 0.012s 0:00.03 33.3% ? ? 0+0k 0+0io 0pf+0w ?-- ERROR -- ?ERROR: (multiplicity of atom ? ? ? ? ? 1 )*(number of pointgroup-operations) ?ERROR: is NOT = (number of spacegroup-operations) ?ERROR: MULT: ? ? ? ! nbsp; ? 1 ?ISYM: ? ? ? ? ? 6 ?NSYM ? ? ? ? ? 2 ?ERROR: Check your struct file with ? ?x sgroup ?-- ERROR -- ?-- ERROR -- ?ERROR: (multiplicity of atom ? ? ? ? ? 2 )*(number of pointgroup-operations) ?ERROR: is NOT = (number of spacegroup-operations) ?ERROR: MULT: ? ? ? ? ? 1 ?ISYM: ? ? ? ? ? 6 ?NSYM ? ? ? ? ? 2 ?ERROR: Check your struct file with ? ?x sgroup ?-- ERROR -- I attached the structure and structure_sgroup, Please look a look if you can help. My wien2k is 11.1 version Thanks so much, Wenmei ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
