[Wien] error lstart.def failed

If 2.5 Ga core electrons leak out with E-core -6.0, you must have extremely small spheres. Thus I believe your struct file is not ok ! You should have RMT values of Ga and As above 2.0 bohr. Maybe your lattice parameters are wrong (Ang - Bohr ?), Am 24.06.2011 05:04, schrieb bs bs: > hello >

[Wien] error lstart.def failed

hello I work with wien2k_09 I study Ga2O3, I choose RMT automatically with 1 percent. in lstart'process first I select -6.0 RY(energy to separate core and valance state)and 13:PBE-GGA but I take this warning :WARNING: 2.583 Ga CORE electrons leak out of MT-sphere !!! :WARNING: Rerun lstart with low