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Dear Prof. Phlaha,<div><br></div><div>Thanks so much. inplance lattices should be of equal length. I did not find this minor difference before. After this everything works.</div><div><br></div><div>Wenmei<br><br><div><div id="SkyDrivePlaceholder"></div>> Date: Mon, 30 Apr 2012 08:55:43 +0200<br>> From: pblaha@theochem.tuwien.ac.at<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] symmetry converts "hexagonal structure" to "orthorhombic structure"<br>> <br>> You created somehow a supercell, but you have a strange b-lattice parameter:<br>> <br>> 7.59395 7.59396 155.16510 90.00000 90.00000 120.00000<br>> <br>> Is it intended that a and b differ by 0.00001 ????<br>> <br>> If you make them identical, everything works.<br>> <br>> If you want them different, make them "clearly" different, since the symmetry programs<br>> have difficulty to recognize if there is a symmetry or not for this input.<br>> <br!
>> PS: Hexagonal and orthorhombic lattices are quite close to each other. Try to span a<br>> "hexagonal lattice" with another unit cell which has angles of 90 degree !!!<br>> <br>> Am 29.04.2012 18:37, schrieb MingWenmei:<br>> > Dear all,<br>> ><br>> > 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<br>> > 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<br>> > ORTHORHOMBIC", not even a hexagonal structure. How is it possible for "symmetry" to convert a hexagonal structure to an orthorhombic structure?<br>> ><br>> > > symmetry (10:18:34) 2 missing<br>> > 0.003u 0.012s 0:00.03 33.3% 0+0k 0+0io 0pf+0w<br>> > ---------- ERROR ------------------<br>> > ER!
ROR: (multiplicity of atom 1 )*(number of pointgroup-operations)<br>&g
t; > ERROR: is NOT = (number of spacegroup-operations)<br>> > ERROR: MULT: &! nbsp; 1 ISYM: 6 NSYM 2<br>> > ERROR: Check your struct file with x sgroup<br>> > ---------- ERROR ------------------<br>> > ---------- ERROR ------------------<br>> > ERROR: (multiplicity of atom 2 )*(number of pointgroup-operations)<br>> > ERROR: is NOT = (number of spacegroup-operations)<br>> > ERROR: MULT: 1 ISYM: 6 NSYM 2<br>> > ERROR: Check your struct file with x sgroup<br>> > ---------- ERROR ------------------<br>> ><br>> > I attached the "structure" and "structure_sgroup", Please look a look if you can help.<br>> > My wien2k is 11.1 version<br>> ><br>> > Thanks so much,<br>> > Wenmei<br>> ><br>> ><br>> > _______________________________________________<br>> > Wien mailing list<br>> > Wien@zeus.theochem.tuwien.ac.at<br>> > http://zeus.theochem.tuwien.ac.at/mail!
man/listinfo/wien<br>> <br>> -- <br>> <br>> P.Blaha<br>> --------------------------------------------------------------------------<br>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>> Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/<br>> --------------------------------------------------------------------------<br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></div></div> </div></body>
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