[Wien] No inversion symmetry in magnetic case?

2022-05-13 Thread Ruoshi Jiang
Dear Sir, We can add the time inversion symmetry to generate the kgen when we don’t have the inversion symmetry. I know it’s same when non-magnetic case. But in magnetic case, the time inversion symmetry will flip the spin direction, which is not same as the inversion symmetry. Can we do it

[Wien] Confusion about monoclinic lattice

2022-05-13 Thread shamik chakrabarti
Dear Wien2k users, I want to simulate the properties of a structure which is attached herewith. It has a monoclinic lattice & I have tried to change Beta to Gamma, b to c & y to z. However, this shifting changes the structure totally & exhibits a different XRD pattern