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 > 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 lower E-core separation energy (or increase > sphere size) > :WARNING: ORBITAL: 3S -10.865 -10.864 > :WARNING: ORBITAL: 3P* -7.425 -7.423 > :WARNING: ORBITAL: 3P -7.158 > then I change -6.0 to -11.0 RY but I take this error > error: command /root/wien2k/lstart lstart.def failed > I attach Ga2O3 error > please guid me > -------------------------------------------------------------------- > Commandline: x lstart > Program input is: "13 -11.0 " > SELECT XCPOT: > recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) > 5: LSDA > 11: WC-GGA (Wu-Cohen 2006) > 19: PBEsol-GGA (Perdew etal. 2008) > SELECT ENERGY to separate core and valence states: > recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) > SELECT ENERGY to separate core and valence states: > recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) > forrtl: severe (24): end-of-file during read, unit -4, file stdin > Image PC Routine Line Source > lstart 00000000004ACDC1 Unknown Unknown Unknown > lstart 00000000004ABD95 Unknown Unknown Unknown > lstart 000000000045C60A Unknown Unknown Unknown > lstart 0000000000425D55 Unknown Unknown Unknown > lstart 000000000042554A Unknown Unknown Unknown > lstart 00000000004427D1 Unknown Unknown Unknown > lstart 0000000000440500 Unknown Unknown Unknown > lstart 000000000040F050 MAIN__ 64 lstart.f > lstart 000000000040340C Unknown Unknown Unknown > libc.so.6 0000003428A1D974 Unknown Unknown Unknown > lstart 0000000000403319 Unknown Unknown Unknown > 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w > error: command /root/wien2k/lstart lstart.def failed > ?------------------------------------------------------------------------------ > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------