Re: [Wien] Trigonal LAO StructGen problem

Wien2k is very special (and unlogical) for rhombohedral lattices. You have to specify : R lattice the hexagonal lattice parameter !!! (see UG how to convert from rhombohedral to hexagonal parameter) the rhombohedral positions So in essence you must convert the lattice parameters. Alternative

[Wien] Trigonal LAO StructGen problem

Hi everyone, I'm trying to create a unit cell of LaAlO3 in the R3-c space group (167) using the parameters found in the materials research project https://materialsproject.org/materials/mp-2920/ However, filling in the lattice parameters, angles, and relative atomic coordinates found in the abov