[Wien] symmetry converts hexagonal structure to orthorhombic structure

2012-04-30 Thread 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

[Wien] symmetry converts hexagonal structure to orthorhombic structure

2012-04-30 Thread Peter Blaha
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,

[Wien] symmetry converts hexagonal structure to orthorhombic structure

2012-04-29 Thread Laurence Marks
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