Re: [Wien] Change of structure symmetry

Thank you for all your comments. Two more comments; Here is the cell with the orthorhombic symmetry, 90 degree angles, which I think is correct sgroup does not accept it and changes one angle to; 135.000500, with the corresponding arrangements of atoms With this new structure XCrySDen gives

Re: [Wien] Change of structure symmetry

C11m does not exist. It includes a gratuit centering that can be elliminated by changing the unit cell within the same convention (one unit cell direction perpendicular to the mirror plane). But, as said in the previous message,  the symmetry of the discussed structure keeping the original unit

Re: [Wien] Change of structure symmetry

My two cents worth. If you look at, for instance, https://en.wikipedia.org/wiki/List_of_space_groups, Cm #8 is a monoclinic spacegroup which (in the B11m setting) has beta .ne. 90. It is "correct" to have gamma .ne. 90 for the standard convention. However, this is inconvenient and it would be nice

Re: [Wien] Change of structure symmetry

I meant "correct" when the cell is C11m, which is better for Wien. On Wed, Oct 12, 2016 at 10:50 AM, Laurence Marks wrote: > My two cents worth. If you look at, for instance, https://en. > wikipedia.org/wiki/List_of_space_groups, Cm #8 is a monoclinic spacegroup >

Re: [Wien] Change of structure symmetry

=== The structure that you have attached does NOT have Cmm2 as space group symmetry, but only Cm, which is the one that sgroup correctly finds. The mirror plane of the Cm group is perpendicular to the original a axis, and in the

Re: [Wien] Wannier90 and the case_hr.dat file

Dear Timothy, bkq program has two options for hr_dat input: old format (before approx. 2013) and new one, which is your case and in the input inhr=1. Second problem may be with number of atoms for which the wannier functions were calculated. The input is simple: